2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C30H32N4O4S — CID 70694737

IUPAC2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C30H32N4O4S/c1-5-6-11-29-31-26-17-16-24(37-4)18-27(26)34(29)19-22-12-14-23(15-13-22)25-9-7-8-10-28(25)39(35,36)33-30-20(2)21(3)32-38-30/h7-10,12-18,33H,5-6,11,19H2,1-4H3
InChIKeyYKXROLRWINCJGF-UHFFFAOYSA-N
MW544.68 g/mol
LogP6.51
Rot. Bonds10

About 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 70694737) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID70694737
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C30H32N4O4S/c1-5-6-11-29-31-26-17-16-24(37-4)18-27(26)34(29)19-22-12-14-23(15-13-22)25-9-7-8-10-28(25)39(35,36)33-30-20(2)21(3)32-38-30/h7-10,12-18,33H,5-6,11,19H2,1-4H3
InChIKeyYKXROLRWINCJGF-UHFFFAOYSA-N
XLogP6.51
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 70694737) is 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is YKXROLRWINCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-5-6-11-29-31-26-17-16-24(37-4)18-27(26)34(29)19-22-12-14-23(15-13-22)25-9-7-8-10-28(25)39(35,36)33-30-20(2)21(3)32-38-30/h7-10,12-18,33H,5-6,11,19H2,1-4H3.
What are the key properties of 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 544.68 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-methoxybenzimidazol-1-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 70694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).