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

C22H21BrN4O2S — CID 1147325

IUPACN-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2CNc2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-15-7-10-18(11-8-15)30(28,29)26-19-12-9-17(23)13-16(19)14-24-22-25-20-5-3-4-6-21(20)27(22)2/h3-13,26H,14H2,1-2H3,(H,24,25)
InChIKeyORNJRAYOFWXNNQ-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.06
Rot. Bonds6

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

N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1147325) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID1147325
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC NameN-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Br)cc2CNc2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-15-7-10-18(11-8-15)30(28,29)26-19-12-9-17(23)13-16(19)14-24-22-25-20-5-3-4-6-21(20)27(22)2/h3-13,26H,14H2,1-2H3,(H,24,25)
InChIKeyORNJRAYOFWXNNQ-UHFFFAOYSA-N
XLogP5.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide (CID 1147325) is N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2CNc2nc3ccccc3n2C)cc1.
What is the InChIKey of N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ORNJRAYOFWXNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-15-7-10-18(11-8-15)30(28,29)26-19-12-9-17(23)13-16(19)14-24-22-25-20-5-3-4-6-21(20)27(22)2/h3-13,26H,14H2,1-2H3,(H,24,25).
What are the key properties of N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide?
N-[4-bromo-2-[[(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 485.41 g/mol, XLogP of 5.06, 6 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-methylbenzimidazol-2-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1147325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).