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

C56H81B2Br3N12O8S2 — CID 159762180

IUPACbis(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
SMILESCB(O)O.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.CNc1ccnc(-c2cc(S(=O)(=O)NC)ccc2NC2CCCCC2)c1.CNc1ccnc(Br)c1.CNc1ccnc(Br)c1.Nc1ccnc(Br)c1
InChIInChI=1S/C19H31BN2O4S.C19H26N4O2S.2C6H7BrN2.C5H5BrN2.CH5BO2/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;1-20-15-10-11-22-19(12-15)17-13-16(26(24,25)21-2)8-9-18(17)23-14-6-4-3-5-7-14;2*1-8-5-2-3-9-6(7)4-5;6-5-3-4(7)1-2-8-5;1-2(3)4/h11-14,21-22H,6-10H2,1-5H3;8-14,21,23H,3-7H2,1-2H3,(H,20,22);2*2-4H,1H3,(H,8,9);1-3H,(H2,7,8);3-4H,1H3
InChIKeyNFAODVFNXLJJQQ-UHFFFAOYSA-N
MW1375.81 g/mol
LogP10.37
Rot. Bonds13

About 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

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 (PubChem CID 159762180) has the molecular formula C56H81B2Br3N12O8S2 and a molecular weight of 1375.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159762180
Molecular FormulaC56H81B2Br3N12O8S2
Molecular Weight1375.81 g/mol
Exact Mass1372.35
IUPAC Namebis(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
SMILESCB(O)O.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.CNc1ccnc(-c2cc(S(=O)(=O)NC)ccc2NC2CCCCC2)c1.CNc1ccnc(Br)c1.CNc1ccnc(Br)c1.Nc1ccnc(Br)c1
InChIInChI=1S/C19H31BN2O4S.C19H26N4O2S.2C6H7BrN2.C5H5BrN2.CH5BO2/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;1-20-15-10-11-22-19(12-15)17-13-16(26(24,25)21-2)8-9-18(17)23-14-6-4-3-5-7-14;2*1-8-5-2-3-9-6(7)4-5;6-5-3-4(7)1-2-8-5;1-2(3)4/h11-14,21-22H,6-10H2,1-5H3;8-14,21,23H,3-7H2,1-2H3,(H,20,22);2*2-4H,1H3,(H,8,9);1-3H,(H2,7,8);3-4H,1H3
InChIKeyNFAODVFNXLJJQQ-UHFFFAOYSA-N
XLogP10.37
TPSA288.99 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001375.81
LogP ≤ 510.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)O.CNS(=O)(=O)c1ccc(NC2CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1.CNc1ccnc(-c2cc(S(=O)(=O)NC)ccc2NC2CCCCC2)c1.CNc1ccnc(Br)c1.CNc1ccnc(Br)c1.Nc1ccnc(Br)c1.
What is the InChIKey of 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?
The InChIKey is NFAODVFNXLJJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O4S.C19H26N4O2S.2C6H7BrN2.C5H5BrN2.CH5BO2/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;1-20-15-10-11-22-19(12-15)17-13-16(26(24,25)21-2)8-9-18(17)23-14-6-4-3-5-7-14;2*1-8-5-2-3-9-6(7)4-5;6-5-3-4(7)1-2-8-5;1-2(3)4/h11-14,21-22H,6-10H2,1-5H3;8-14,21,23H,3-7H2,1-2H3,(H,20,22);2*2-4H,1H3,(H,8,9);1-3H,(H2,7,8);3-4H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1375.81 g/mol, XLogP of 10.37, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159762180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).