4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine

C79H102BBr3N10O14S4 — CID 159408719

IUPAC4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
SMILESCC(C)N=C=O.CC(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(=O)(=O)NC(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)NC(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)NC(=O)NC(C)C)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C25H30N4O3S.C19H25BN2O2.2C12H16BrNO3S.C7H8BrNO2S.C4H7NO/c1-16(2)28-24(30)29-33(31,32)21-7-8-22(17(3)11-21)20-12-19(14-26-15-20)18-9-10-27-23(13-18)25(4,5)6;1-13(2)17-10-14(7-8-22-17)15-9-16(12-21-11-15)20-23-18(3,4)19(5,6)24-20;2*1-8(2)6-12(15)14-18(16,17)10-4-5-11(13)9(3)7-10;1-5-4-6(12(9,10)11)2-3-7(5)8;1-4(2)5-3-6/h7-16H,1-6H3,(H2,28,29,30);7-13H,1-6H3;2*4-5,7-8H,6H2,1-3H3,(H,14,15);2-4H,1H3,(H2,9,10,11);4H,1-2H3
InChIKeyLOHLLLHDKWRTDI-UHFFFAOYSA-N
MW1794.53 g/mol
LogP15.73
Rot. Bonds18

About 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine

4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine (PubChem CID 159408719) has the molecular formula C79H102BBr3N10O14S4 and a molecular weight of 1794.53 g/mol. Its IUPAC name is 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Name4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
PubChem CID159408719
Molecular FormulaC79H102BBr3N10O14S4
Molecular Weight1794.53 g/mol
Exact Mass1790.41
IUPAC Name4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
SMILESCC(C)N=C=O.CC(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(=O)(=O)NC(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)NC(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)NC(=O)NC(C)C)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C25H30N4O3S.C19H25BN2O2.2C12H16BrNO3S.C7H8BrNO2S.C4H7NO/c1-16(2)28-24(30)29-33(31,32)21-7-8-22(17(3)11-21)20-12-19(14-26-15-20)18-9-10-27-23(13-18)25(4,5)6;1-13(2)17-10-14(7-8-22-17)15-9-16(12-21-11-15)20-23-18(3,4)19(5,6)24-20;2*1-8(2)6-12(15)14-18(16,17)10-4-5-11(13)9(3)7-10;1-5-4-6(12(9,10)11)2-3-7(5)8;1-4(2)5-3-6/h7-16H,1-6H3,(H2,28,29,30);7-13H,1-6H3;2*4-5,7-8H,6H2,1-3H3,(H,14,15);2-4H,1H3,(H2,9,10,11);4H,1-2H3
InChIKeyLOHLLLHDKWRTDI-UHFFFAOYSA-N
XLogP15.73
TPSA361.36 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.53
LogP ≤ 515.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine with MolForge

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Related Compounds

acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
CID 158624647
3-Bromo-5-(2-tert-butyl-4-pyridinyl)pyridine;4-bromo-3-methylbenzenesulfonyl chloride;1-bromo-2-methyl-4-(2-methylpropylsulfonyl)benzene;2-tert-butyl-4-[5-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-3-pyridinyl]pyridine;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine;propan-2-amine
CID 158847827
2-bromo-N,N-dimethylpyridin-4-amine;2-bromo-N-methylpyridin-4-amine;2-bromopyridin-4-amine;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-[4-(dimethylamino)-2-pyridinyl]-N-methylbenzenesulfonamide
CID 160907051
4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid
CID 161279094
4-Bromo-3-methylbenzenesulfonamide;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylbenzenesulfonamide;2-tert-butyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
CID 162095827

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
The IUPAC name of 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine (CID 159408719) is 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine.
What is the SMILES notation for 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
The canonical SMILES for 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine is CC(C)N=C=O.CC(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(=O)(=O)NC(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)NC(=O)CC(C)C)ccc1Br.Cc1cc(S(=O)(=O)NC(=O)NC(C)C)ccc1-c1cncc(-c2ccnc(C(C)(C)C)c2)c1.Cc1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
The InChIKey is LOHLLLHDKWRTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S.C19H25BN2O2.2C12H16BrNO3S.C7H8BrNO2S.C4H7NO/c1-16(2)28-24(30)29-33(31,32)21-7-8-22(17(3)11-21)20-12-19(14-26-15-20)18-9-10-27-23(13-18)25(4,5)6;1-13(2)17-10-14(7-8-22-17)15-9-16(12-21-11-15)20-23-18(3,4)19(5,6)24-20;2*1-8(2)6-12(15)14-18(16,17)10-4-5-11(13)9(3)7-10;1-5-4-6(12(9,10)11)2-3-7(5)8;1-4(2)5-3-6/h7-16H,1-6H3,(H2,28,29,30);7-13H,1-6H3;2*4-5,7-8H,6H2,1-3H3,(H,14,15);2-4H,1H3,(H2,9,10,11);4H,1-2H3.
What are the key properties of 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine has a molecular weight of 1794.53 g/mol, XLogP of 15.73, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methylbenzenesulfonamide;bis(N-(4-bromo-3-methylphenyl)sulfonyl-3-methylbutanamide);1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonyl-3-propan-2-ylurea;2-isocyanatopropane;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine is sourced from PubChem (CID 159408719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).