3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C42H58BBrN6O6S2 — CID 161225349

IUPAC3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESBrc1cccnc1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2cccnc2)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H31BN2O4S.C18H23N3O2S.C5H4BrN/c1-18(2)19(3,4)26-20(25-18)16-13-15(27(23,24)21-5)11-12-17(16)22-14-9-7-6-8-10-14;1-19-24(22,23)16-9-10-18(21-15-7-3-2-4-8-15)17(12-16)14-6-5-11-20-13-14;6-5-2-1-3-7-4-5/h11-14,21-22H,6-10H2,1-5H3;5-6,9-13,15,19,21H,2-4,7-8H2,1H3;1-4H
InChIKeyUYAVHZZKSJSLJZ-UHFFFAOYSA-N
MW897.81 g/mol
LogP7.88
Rot. Bonds10

About 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 161225349) has the molecular formula C42H58BBrN6O6S2 and a molecular weight of 897.81 g/mol. Its IUPAC name is 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID161225349
Molecular FormulaC42H58BBrN6O6S2
Molecular Weight897.81 g/mol
Exact Mass896.31
IUPAC Name3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESBrc1cccnc1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2cccnc2)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H31BN2O4S.C18H23N3O2S.C5H4BrN/c1-18(2)19(3,4)26-20(25-18)16-13-15(27(23,24)21-5)11-12-17(16)22-14-9-7-6-8-10-14;1-19-24(22,23)16-9-10-18(21-15-7-3-2-4-8-15)17(12-16)14-6-5-11-20-13-14;6-5-2-1-3-7-4-5/h11-14,21-22H,6-10H2,1-5H3;5-6,9-13,15,19,21H,2-4,7-8H2,1H3;1-4H
InChIKeyUYAVHZZKSJSLJZ-UHFFFAOYSA-N
XLogP7.88
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.81
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide with MolForge

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Related Compounds

3-bromo-4-(cyclohexylamino)-N-methylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-pyridin-2-ylbenzenesulfonamide;tributyl(pyridin-2-yl)stannane
CID 157798242
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158097251
3-(6-amino-2-pyridinyl)-4-(cyclohexylamino)-N-methylbenzenesulfonamide;6-bromopyridin-2-amine;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 158233904
N-(5-bromo-3-pyridinyl)benzenesulfonamide;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 159060289
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 159485599
2-bromo-3-methylpyridine;4-(cyclohexylamino)-N-methyl-3-(3-methyl-2-pyridinyl)benzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 159667412
bis(2-bromo-N-methylpyridin-4-amine);2-bromopyridin-4-amine;4-(cyclohexylamino)-N-methyl-3-[4-(methylamino)-2-pyridinyl]benzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;methylboronic acid
CID 159762180
3-(4-amino-2-pyridinyl)-4-(cyclohexylmethyl)-N-methylbenzenesulfonamide;2-bromopyridin-4-amine;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 160488190
CID 160666453
CID 160666453
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
N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160946007
2-bromo-3-fluoropyridine;4-(cyclohexylamino)-3-(3-fluoro-2-pyridinyl)-N-methylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161564203

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 161225349) is 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is Brc1cccnc1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2cccnc2)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is UYAVHZZKSJSLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O4S.C18H23N3O2S.C5H4BrN/c1-18(2)19(3,4)26-20(25-18)16-13-15(27(23,24)21-5)11-12-17(16)22-14-9-7-6-8-10-14;1-19-24(22,23)16-9-10-18(21-15-7-3-2-4-8-15)17(12-16)14-6-5-11-20-13-14;6-5-2-1-3-7-4-5/h11-14,21-22H,6-10H2,1-5H3;5-6,9-13,15,19,21H,2-4,7-8H2,1H3;1-4H.
What are the key properties of 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 897.81 g/mol, XLogP of 7.88, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;4-(cyclohexylamino)-N-methyl-3-pyridin-3-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 161225349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).