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

C44H62BBrN6O6S2 — CID 159667412

IUPAC2-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
SMILESCNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2ncccc2C)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cccnc1Br
InChIInChI=1S/C19H31BN2O4S.C19H25N3O2S.C6H6BrN/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;1-14-7-6-12-21-19(14)17-13-16(25(23,24)20-2)10-11-18(17)22-15-8-4-3-5-9-15;1-5-3-2-4-8-6(5)7/h11-14,21-22H,6-10H2,1-5H3;6-7,10-13,15,20,22H,3-5,8-9H2,1-2H3;2-4H,1H3
InChIKeyMTOXDMMTFHDCQF-UHFFFAOYSA-N
MW925.87 g/mol
LogP8.50
Rot. Bonds10

About 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

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 (PubChem CID 159667412) has the molecular formula C44H62BBrN6O6S2 and a molecular weight of 925.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159667412
Molecular FormulaC44H62BBrN6O6S2
Molecular Weight925.87 g/mol
Exact Mass924.34
IUPAC Name2-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
SMILESCNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2ncccc2C)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cccnc1Br
InChIInChI=1S/C19H31BN2O4S.C19H25N3O2S.C6H6BrN/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;1-14-7-6-12-21-19(14)17-13-16(25(23,24)20-2)10-11-18(17)22-15-8-4-3-5-9-15;1-5-3-2-4-8-6(5)7/h11-14,21-22H,6-10H2,1-5H3;6-7,10-13,15,20,22H,3-5,8-9H2,1-2H3;2-4H,1H3
InChIKeyMTOXDMMTFHDCQF-UHFFFAOYSA-N
XLogP8.50
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.87
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 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
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
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
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
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
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
5-bromopyrimidine;4-(cyclohexylamino)-N-methyl-3-pyrimidin-5-ylbenzenesulfonamide;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 161652147
N-(2-bromo-3-pyridinyl)-4-methylbenzenesulfonamide;N-(2-ethenyl-3-pyridinyl)-4-methylbenzenesulfonamide;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163524858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2ncccc2C)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cccnc1Br.
What is the InChIKey of 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?
The InChIKey is MTOXDMMTFHDCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O4S.C19H25N3O2S.C6H6BrN/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;1-14-7-6-12-21-19(14)17-13-16(25(23,24)20-2)10-11-18(17)22-15-8-4-3-5-9-15;1-5-3-2-4-8-6(5)7/h11-14,21-22H,6-10H2,1-5H3;6-7,10-13,15,20,22H,3-5,8-9H2,1-2H3;2-4H,1H3.
What are the key properties of 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?
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 has a molecular weight of 925.87 g/mol, XLogP of 8.50, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).