2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C25H22N4O3S — CID 70686380

IUPAC2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3cnc4ccccc43)cc2)c1C
InChIInChI=1S/C25H22N4O3S/c1-17-18(2)27-32-25(17)28-33(30,31)24-10-6-3-7-21(24)20-13-11-19(12-14-20)15-29-16-26-22-8-4-5-9-23(22)29/h3-14,16,28H,15H2,1-2H3
InChIKeyKXEGSRYENWAYGG-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.16
Rot. Bonds6

About 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 70686380) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID70686380
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3cnc4ccccc43)cc2)c1C
InChIInChI=1S/C25H22N4O3S/c1-17-18(2)27-32-25(17)28-33(30,31)24-10-6-3-7-21(24)20-13-11-19(12-14-20)15-29-16-26-22-8-4-5-9-23(22)29/h3-14,16,28H,15H2,1-2H3
InChIKeyKXEGSRYENWAYGG-UHFFFAOYSA-N
XLogP5.16
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 70686380) is 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cn3cnc4ccccc43)cc2)c1C.
What is the InChIKey of 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is KXEGSRYENWAYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-17-18(2)27-32-25(17)28-33(30,31)24-10-6-3-7-21(24)20-13-11-19(12-14-20)15-29-16-26-22-8-4-5-9-23(22)29/h3-14,16,28H,15H2,1-2H3.
What are the key properties of 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazol-1-ylmethyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 70686380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).