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

C42H60BBrN8O6S2 — CID 158233904

IUPAC3-(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
SMILESCNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2cccc(N)n2)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Nc1cccc(Br)n1
InChIInChI=1S/C19H31BN2O4S.C18H24N4O2S.C5H5BrN2/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;1-20-25(23,24)14-10-11-17(21-13-6-3-2-4-7-13)15(12-14)16-8-5-9-18(19)22-16;6-4-2-1-3-5(7)8-4/h11-14,21-22H,6-10H2,1-5H3;5,8-13,20-21H,2-4,6-7H2,1H3,(H2,19,22);1-3H,(H2,7,8)
InChIKeyGESKMDDKXPCVMO-UHFFFAOYSA-N
MW927.84 g/mol
LogP7.05
Rot. Bonds10

About 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

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 (PubChem CID 158233904) has the molecular formula C42H60BBrN8O6S2 and a molecular weight of 927.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158233904
Molecular FormulaC42H60BBrN8O6S2
Molecular Weight927.84 g/mol
Exact Mass926.34
IUPAC Name3-(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
SMILESCNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2cccc(N)n2)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Nc1cccc(Br)n1
InChIInChI=1S/C19H31BN2O4S.C18H24N4O2S.C5H5BrN2/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;1-20-25(23,24)14-10-11-17(21-13-6-3-2-4-7-13)15(12-14)16-8-5-9-18(19)22-16;6-4-2-1-3-5(7)8-4/h11-14,21-22H,6-10H2,1-5H3;5,8-13,20-21H,2-4,6-7H2,1H3,(H2,19,22);1-3H,(H2,7,8)
InChIKeyGESKMDDKXPCVMO-UHFFFAOYSA-N
XLogP7.05
TPSA212.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500927.84
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-bromo-6-ethylpyridine;6-bromo-N-methylpyridin-2-amine;6-bromopyridin-2-amine;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-[6-(methylamino)-2-pyridinyl]benzenesulfonamide;methylboronic acid
CID 157704803
bis(6-bromo-N,N-dimethylpyridin-2-amine);6-bromopyridin-2-amine;4-(cyclohexylamino)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide;4-(cyclohexylmethyl)-3-[6-(dimethylamino)-2-pyridinyl]-N-methylbenzenesulfonamide
CID 158746821
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)c1ccc(NC2CCCCC2)c(-c2cccc(N)n2)c1.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.Nc1cccc(Br)n1.
What is the InChIKey of 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?
The InChIKey is GESKMDDKXPCVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O4S.C18H24N4O2S.C5H5BrN2/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;1-20-25(23,24)14-10-11-17(21-13-6-3-2-4-7-13)15(12-14)16-8-5-9-18(19)22-16;6-4-2-1-3-5(7)8-4/h11-14,21-22H,6-10H2,1-5H3;5,8-13,20-21H,2-4,6-7H2,1H3,(H2,19,22);1-3H,(H2,7,8).
What are the key properties of 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?
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 has a molecular weight of 927.84 g/mol, XLogP of 7.05, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158233904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).