N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide

C24H25BrN4O2S — CID 1419448

IUPACN-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCCCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C24H25BrN4O2S/c1-3-14-29-23-7-5-4-6-22(23)27-24(29)26-16-18-15-19(25)10-13-21(18)28-32(30,31)20-11-8-17(2)9-12-20/h4-13,15,28H,3,14,16H2,1-2H3,(H,26,27)
InChIKeyPRZYUZQJBFAOHI-UHFFFAOYSA-N
MW513.46 g/mol
LogP5.93
Rot. Bonds8

About N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide

N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1419448) has the molecular formula C24H25BrN4O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID1419448
Molecular FormulaC24H25BrN4O2S
Molecular Weight513.46 g/mol
Exact Mass512.09
IUPAC NameN-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCCCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C24H25BrN4O2S/c1-3-14-29-23-7-5-4-6-22(23)27-24(29)26-16-18-15-19(25)10-13-21(18)28-32(30,31)20-11-8-17(2)9-12-20/h4-13,15,28H,3,14,16H2,1-2H3,(H,26,27)
InChIKeyPRZYUZQJBFAOHI-UHFFFAOYSA-N
XLogP5.93
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
4-methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide
CID 1147318
4-methyl-N-[2-(phenylmethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide
CID 2211754
2-(5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indol-2-yl)-1H-benzimidazole
CID 16101118
1-methyl-2-(4-tosylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 16812383
N-Cyclohexyl-N-methyl-4-(2-methyl-benzoimidazol-1-ylmethyl)-benzenesulfonamide
CID 44284466
N-(3-bromobenzyl)-1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 3741471
1-(4-Bromobenzenesulfonyl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1H-1,3-benzodiazole
CID 16034349
N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide
CID 44529758
N-butan-2-yl-3-cyclohexyl-2-(4-methylanilino)benzimidazole-5-sulfonamide
CID 44529759
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-2-bromobenzenesulfonamide
CID 44567346
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-4-propylbenzenesulfonamide
CID 44567356

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (CID 1419448) is N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is CCCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is PRZYUZQJBFAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O2S/c1-3-14-29-23-7-5-4-6-22(23)27-24(29)26-16-18-15-19(25)10-13-21(18)28-32(30,31)20-11-8-17(2)9-12-20/h4-13,15,28H,3,14,16H2,1-2H3,(H,26,27).
What are the key properties of N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 513.46 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1419448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).