4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide

C27H24N4O4S2 — CID 1101867

IUPAC4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C27H24N4O4S2/c1-18-3-12-23(13-4-18)36(32,33)30-21-9-7-20(8-10-21)27-28-25-16-11-22(17-26(25)29-27)31-37(34,35)24-14-5-19(2)6-15-24/h3-17,30-31H,1-2H3,(H,28,29)
InChIKeySEDLGOVEDWWLEJ-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.45
Rot. Bonds7

About 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide

4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 1101867) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide
PubChem CID1101867
Molecular FormulaC27H24N4O4S2
Molecular Weight532.65 g/mol
Exact Mass532.12
IUPAC Name4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C27H24N4O4S2/c1-18-3-12-23(13-4-18)36(32,33)30-21-9-7-20(8-10-21)27-28-25-16-11-22(17-26(25)29-27)31-37(34,35)24-14-5-19(2)6-15-24/h3-17,30-31H,1-2H3,(H,28,29)
InChIKeySEDLGOVEDWWLEJ-UHFFFAOYSA-N
XLogP5.45
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide (CID 1101867) is 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is SEDLGOVEDWWLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-18-3-12-23(13-4-18)36(32,33)30-21-9-7-20(8-10-21)27-28-25-16-11-22(17-26(25)29-27)31-37(34,35)24-14-5-19(2)6-15-24/h3-17,30-31H,1-2H3,(H,28,29).
What are the key properties of 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 532.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[6-[(4-methylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).