4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride

C92H100BaCl3F14IN32O10S7 — CID 172935635

IUPAC4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride
SMILESC.C.C.C.C.CI.CSc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)cc3)cnc2n1.CSc1nc2ncc(-c3ccc(F)cc3)nc2c(=O)[nH]1.Cl.NCC(F)(F)F.NCc1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)cnc3n2)cc1.Nc1[nH]c(=S)[nH]c(=O)c1N.Nc1[nH]c(=S)[nH]c(=O)c1N.O=C(/C=N\O)c1ccc(F)cc1.O=c1[nH]c(=S)[nH]c2ncc(-c3ccc(F)cc3)nc12.[Ba+2].[Cl-].[Cl-]
InChIInChI=1S/C21H17F4N7O2S.C15H11F4N5S.C13H9FN4OS.C12H7FN4OS.C8H6FNO2.C7H10N2O2S.2C4H6N4OS.C2H4F3N.CH3I.5CH4.Ba.3ClH/c22-14-5-3-13(4-6-14)16-10-27-18-17(30-16)19(29-11-21(23,24)25)32-20(31-18)28-9-12-1-7-15(8-2-12)35(26,33)34;1-25-14-23-12-11(13(24-14)21-7-15(17,18)19)22-10(6-20-12)8-2-4-9(16)5-3-8;1-20-13-17-11-10(12(19)18-13)16-9(6-15-11)7-2-4-8(14)5-3-7;13-7-3-1-6(2-4-7)8-5-14-10-9(15-8)11(18)17-12(19)16-10;9-7-3-1-6(2-4-7)8(11)5-10-12;8-5-6-1-3-7(4-2-6)12(9,10)11;2*5-1-2(6)7-4(10)8-3(1)9;3-2(4,5)1-6;1-2;;;;;;;;;/h1-8,10H,9,11H2,(H2,26,33,34)(H2,27,28,29,31,32);2-6H,7H2,1H3,(H,20,21,23,24);2-6H,1H3,(H,15,17,18,19);1-5H,(H2,14,16,17,18,19);1-5,12H;1-4H,5,8H2,(H2,9,10,11);2*5H2,(H4,6,7,8,9,10);1,6H2;1H3;5*1H4;;3*1H/q;;;;;;;;;;;;;;;+2;;;/p-2/b;;;;10-5-;;;;;;;;;;;;;;
InChIKeyYIFKQJCQUKRYED-RGZIBNHVSA-L
MW2675.06 g/mol
LogP11.05
Rot. Bonds18

About 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride

4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride (PubChem CID 172935635) has the molecular formula C92H100BaCl3F14IN32O10S7 and a molecular weight of 2675.06 g/mol. Its IUPAC name is 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride
PubChem CID172935635
Molecular FormulaC92H100BaCl3F14IN32O10S7
Molecular Weight2675.06 g/mol
Exact Mass2672.33
IUPAC Name4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride
SMILESC.C.C.C.C.CI.CSc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)cc3)cnc2n1.CSc1nc2ncc(-c3ccc(F)cc3)nc2c(=O)[nH]1.Cl.NCC(F)(F)F.NCc1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)cnc3n2)cc1.Nc1[nH]c(=S)[nH]c(=O)c1N.Nc1[nH]c(=S)[nH]c(=O)c1N.O=C(/C=N\O)c1ccc(F)cc1.O=c1[nH]c(=S)[nH]c2ncc(-c3ccc(F)cc3)nc12.[Ba+2].[Cl-].[Cl-]
InChIInChI=1S/C21H17F4N7O2S.C15H11F4N5S.C13H9FN4OS.C12H7FN4OS.C8H6FNO2.C7H10N2O2S.2C4H6N4OS.C2H4F3N.CH3I.5CH4.Ba.3ClH/c22-14-5-3-13(4-6-14)16-10-27-18-17(30-16)19(29-11-21(23,24)25)32-20(31-18)28-9-12-1-7-15(8-2-12)35(26,33)34;1-25-14-23-12-11(13(24-14)21-7-15(17,18)19)22-10(6-20-12)8-2-4-9(16)5-3-8;1-20-13-17-11-10(12(19)18-13)16-9(6-15-11)7-2-4-8(14)5-3-7;13-7-3-1-6(2-4-7)8-5-14-10-9(15-8)11(18)17-12(19)16-10;9-7-3-1-6(2-4-7)8(11)5-10-12;8-5-6-1-3-7(4-2-6)12(9,10)11;2*5-1-2(6)7-4(10)8-3(1)9;3-2(4,5)1-6;1-2;;;;;;;;;/h1-8,10H,9,11H2,(H2,26,33,34)(H2,27,28,29,31,32);2-6H,7H2,1H3,(H,20,21,23,24);2-6H,1H3,(H,15,17,18,19);1-5H,(H2,14,16,17,18,19);1-5,12H;1-4H,5,8H2,(H2,9,10,11);2*5H2,(H4,6,7,8,9,10);1,6H2;1H3;5*1H4;;3*1H/q;;;;;;;;;;;;;;;+2;;;/p-2/b;;;;10-5-;;;;;;;;;;;;;;
InChIKeyYIFKQJCQUKRYED-RGZIBNHVSA-L
XLogP11.05
TPSA708.57 Ų
H-Bond Donors19
H-Bond Acceptors38
Rotatable Bonds18
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002675.06
LogP ≤ 511.05
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride with MolForge

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Related Compounds

4-(aminomethyl)benzenesulfonamide;1-(3-chloro-4-fluorophenyl)ethanone;(2E)-1-(3-chloro-4-fluorophenyl)-2-hydroxyiminoethanone;6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(3-chloro-4-fluorophenyl)-2-methylsulfinyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;2-(3-chloro-4-fluorophenyl)-2-oxoacetaldehyde;4-[[[6-(3-chloro-4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;4,5-diamino-2-methylsulfanyl-1H-pyrimidin-6-one;methane;methanol;2,2,2-trifluoroethanamine;trihydrochloride
CID 172975701
N-(4-acetyl-3-fluorophenyl)-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;N-(6-acetyl-3-pyridinyl)-3-amino-6-(4-methylphenyl)pyrazine-2-carboxamide;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-(3-fluoro-4-methylsulfonylphenyl)ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-(6-methylsulfonyl-3-pyridinyl)ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-(2-methylsulfonylpyrimidin-5-yl)ethanone
CID 158440573

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride?
The IUPAC name of 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride (CID 172935635) is 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride?
The canonical SMILES for 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride is C.C.C.C.C.CI.CSc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)cc3)cnc2n1.CSc1nc2ncc(-c3ccc(F)cc3)nc2c(=O)[nH]1.Cl.NCC(F)(F)F.NCc1ccc(S(N)(=O)=O)cc1.NS(=O)(=O)c1ccc(CNc2nc(NCC(F)(F)F)c3nc(-c4ccc(F)cc4)cnc3n2)cc1.Nc1[nH]c(=S)[nH]c(=O)c1N.Nc1[nH]c(=S)[nH]c(=O)c1N.O=C(/C=N\O)c1ccc(F)cc1.O=c1[nH]c(=S)[nH]c2ncc(-c3ccc(F)cc3)nc12.[Ba+2].[Cl-].[Cl-].
What is the InChIKey of 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride?
The InChIKey is YIFKQJCQUKRYED-RGZIBNHVSA-L. The full InChI is InChI=1S/C21H17F4N7O2S.C15H11F4N5S.C13H9FN4OS.C12H7FN4OS.C8H6FNO2.C7H10N2O2S.2C4H6N4OS.C2H4F3N.CH3I.5CH4.Ba.3ClH/c22-14-5-3-13(4-6-14)16-10-27-18-17(30-16)19(29-11-21(23,24)25)32-20(31-18)28-9-12-1-7-15(8-2-12)35(26,33)34;1-25-14-23-12-11(13(24-14)21-7-15(17,18)19)22-10(6-20-12)8-2-4-9(16)5-3-8;1-20-13-17-11-10(12(19)18-13)16-9(6-15-11)7-2-4-8(14)5-3-7;13-7-3-1-6(2-4-7)8-5-14-10-9(15-8)11(18)17-12(19)16-10;9-7-3-1-6(2-4-7)8(11)5-10-12;8-5-6-1-3-7(4-2-6)12(9,10)11;2*5-1-2(6)7-4(10)8-3(1)9;3-2(4,5)1-6;1-2;;;;;;;;;/h1-8,10H,9,11H2,(H2,26,33,34)(H2,27,28,29,31,32);2-6H,7H2,1H3,(H,20,21,23,24);2-6H,1H3,(H,15,17,18,19);1-5H,(H2,14,16,17,18,19);1-5,12H;1-4H,5,8H2,(H2,9,10,11);2*5H2,(H4,6,7,8,9,10);1,6H2;1H3;5*1H4;;3*1H/q;;;;;;;;;;;;;;;+2;;;/p-2/b;;;;10-5-;;;;;;;;;;;;;;.
What are the key properties of 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride?
4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride has a molecular weight of 2675.06 g/mol, XLogP of 11.05, 18 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzenesulfonamide;barium(2+);bis(5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one);(2Z)-1-(4-fluorophenyl)-2-hydroxyiminoethanone;6-(4-fluorophenyl)-2-methylsulfanyl-3H-pteridin-4-one;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-sulfanylidene-1H-pteridin-4-one;4-[[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]methyl]benzenesulfonamide;iodomethane;methane;2,2,2-trifluoroethanamine;dichloride;hydrochloride is sourced from PubChem (CID 172935635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).