4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine

C94H104F4N23O14S6- — CID 162096161

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(C#N)ccc21.CN(CC(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)c1ccc(OC(F)(F)F)cc1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2cccc(F)c21.Nc1ccncn1.O=S(=O)(Nc1nccs1)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H25N7O3S.C23H23FN6O3S2.C21H22N4O4S2.C20H22F3N3O4S.C4H5N3.4H2/c1-19(33-11-9-21-16-20(17-27)2-7-24(21)33)26(34)32-14-12-31(13-15-32)22-3-5-23(6-4-22)37(35,36)30-25-8-10-28-18-29-25;1-16(30-10-9-17-3-2-4-20(24)21(17)30)22(31)29-13-11-28(12-14-29)18-5-7-19(8-6-18)35(32,33)27-23-26-25-15-34-23;26-31(27,23-21-22-7-12-30-21)18-4-2-17(3-5-18)25-10-8-24(9-11-25)14-16-1-6-19-20(13-16)29-15-28-19;1-24(15-2-6-17(7-3-15)30-20(21,22)23)14-19(27)26-12-10-25(11-13-26)16-4-8-18(9-5-16)31(28)29;5-4-1-2-6-3-7-4;;;;/h2-11,16,18-19H,12-15H2,1H3,(H,28,29,30);2-10,15-16H,11-14H2,1H3,(H,26,27);1-7,12-13H,8-11,14-15H2,(H,22,23);2-9H,10-14H2,1H3,(H,28,29);1-3H,(H2,5,6,7);4*1H/p-1/t;16-;;;;;;;/m.1......./s1
InChIKeyPCYYSPAIQCOCDR-RXCANMIXSA-M
MW2048.41 g/mol
LogP13.00
Rot. Bonds24

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine (PubChem CID 162096161) has the molecular formula C94H104F4N23O14S6- and a molecular weight of 2048.41 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine
PubChem CID162096161
Molecular FormulaC94H104F4N23O14S6-
Molecular Weight2048.41 g/mol
Exact Mass2046.64
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine
SMILESCC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(C#N)ccc21.CN(CC(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)c1ccc(OC(F)(F)F)cc1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2cccc(F)c21.Nc1ccncn1.O=S(=O)(Nc1nccs1)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H25N7O3S.C23H23FN6O3S2.C21H22N4O4S2.C20H22F3N3O4S.C4H5N3.4H2/c1-19(33-11-9-21-16-20(17-27)2-7-24(21)33)26(34)32-14-12-31(13-15-32)22-3-5-23(6-4-22)37(35,36)30-25-8-10-28-18-29-25;1-16(30-10-9-17-3-2-4-20(24)21(17)30)22(31)29-13-11-28(12-14-29)18-5-7-19(8-6-18)35(32,33)27-23-26-25-15-34-23;26-31(27,23-21-22-7-12-30-21)18-4-2-17(3-5-18)25-10-8-24(9-11-25)14-16-1-6-19-20(13-16)29-15-28-19;1-24(15-2-6-17(7-3-15)30-20(21,22)23)14-19(27)26-12-10-25(11-13-26)16-4-8-18(9-5-16)31(28)29;5-4-1-2-6-3-7-4;;;;/h2-11,16,18-19H,12-15H2,1H3,(H,28,29,30);2-10,15-16H,11-14H2,1H3,(H,26,27);1-7,12-13H,8-11,14-15H2,(H,22,23);2-9H,10-14H2,1H3,(H,28,29);1-3H,(H2,5,6,7);4*1H/p-1/t;16-;;;;;;;/m.1......./s1
InChIKeyPCYYSPAIQCOCDR-RXCANMIXSA-M
XLogP13.00
TPSA436.60 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.41
LogP ≤ 513.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine with MolForge

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Related Compounds

4-[4-[2-(2-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-(1,3,4-thiadiazol-2-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfonamide
CID 157286443
(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 158273552
4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(2,5-dimethylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158728055
4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(5-methoxyindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158391476

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine (CID 162096161) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2cc(C#N)ccc21.CN(CC(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1)c1ccc(OC(F)(F)F)cc1.C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1)n1ccc2cccc(F)c21.Nc1ccncn1.O=S(=O)(Nc1nccs1)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?
The InChIKey is PCYYSPAIQCOCDR-RXCANMIXSA-M. The full InChI is InChI=1S/C26H25N7O3S.C23H23FN6O3S2.C21H22N4O4S2.C20H22F3N3O4S.C4H5N3.4H2/c1-19(33-11-9-21-16-20(17-27)2-7-24(21)33)26(34)32-14-12-31(13-15-32)22-3-5-23(6-4-22)37(35,36)30-25-8-10-28-18-29-25;1-16(30-10-9-17-3-2-4-20(24)21(17)30)22(31)29-13-11-28(12-14-29)18-5-7-19(8-6-18)35(32,33)27-23-26-25-15-34-23;26-31(27,23-21-22-7-12-30-21)18-4-2-17(3-5-18)25-10-8-24(9-11-25)14-16-1-6-19-20(13-16)29-15-28-19;1-24(15-2-6-17(7-3-15)30-20(21,22)23)14-19(27)26-12-10-25(11-13-26)16-4-8-18(9-5-16)31(28)29;5-4-1-2-6-3-7-4;;;;/h2-11,16,18-19H,12-15H2,1H3,(H,28,29,30);2-10,15-16H,11-14H2,1H3,(H,26,27);1-7,12-13H,8-11,14-15H2,(H,22,23);2-9H,10-14H2,1H3,(H,28,29);1-3H,(H2,5,6,7);4*1H/p-1/t;16-;;;;;;;/m.1......./s1.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine has a molecular weight of 2048.41 g/mol, XLogP of 13.00, 24 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine is sourced from PubChem (CID 162096161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).