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

C23H23BrN4O2S — CID 1339800

IUPACN-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C23H23BrN4O2S/c1-3-28-22-7-5-4-6-21(22)26-23(28)25-15-17-14-18(24)10-13-20(17)27-31(29,30)19-11-8-16(2)9-12-19/h4-14,27H,3,15H2,1-2H3,(H,25,26)
InChIKeyNJESQUAZKGQFAY-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.54
Rot. Bonds7

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

N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1339800) has the molecular formula C23H23BrN4O2S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID1339800
Molecular FormulaC23H23BrN4O2S
Molecular Weight499.43 g/mol
Exact Mass498.07
IUPAC NameN-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C23H23BrN4O2S/c1-3-28-22-7-5-4-6-21(22)26-23(28)25-15-17-14-18(24)10-13-20(17)27-31(29,30)19-11-8-16(2)9-12-19/h4-14,27H,3,15H2,1-2H3,(H,25,26)
InChIKeyNJESQUAZKGQFAY-UHFFFAOYSA-N
XLogP5.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (CID 1339800) is N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is NJESQUAZKGQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O2S/c1-3-28-22-7-5-4-6-21(22)26-23(28)25-15-17-14-18(24)10-13-20(17)27-31(29,30)19-11-8-16(2)9-12-19/h4-14,27H,3,15H2,1-2H3,(H,25,26).
What are the key properties of N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
N-[4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 499.43 g/mol, XLogP of 5.54, 7 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-ethylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1339800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).