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

C31H30ClN5O3S — CID 170353621

IUPAC2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(Cl)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C31H30ClN5O3S/c1-4-5-14-30-33-25-16-15-23(32)17-28(25)37(30)19-22-18-36(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)41(38,39)35-31-20(2)21(3)40-34-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,34,35)
InChIKeyNPPNZUOKPSYHDA-UHFFFAOYSA-N
MW588.13 g/mol
LogP7.43
Rot. Bonds9

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

2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170353621) has the molecular formula C31H30ClN5O3S and a molecular weight of 588.13 g/mol. Its IUPAC name is 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID170353621
Molecular FormulaC31H30ClN5O3S
Molecular Weight588.13 g/mol
Exact Mass587.18
IUPAC Name2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCc1nc2ccc(Cl)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
InChIInChI=1S/C31H30ClN5O3S/c1-4-5-14-30-33-25-16-15-23(32)17-28(25)37(30)19-22-18-36(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)41(38,39)35-31-20(2)21(3)40-34-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,34,35)
InChIKeyNPPNZUOKPSYHDA-UHFFFAOYSA-N
XLogP7.43
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[2-butyl-6-(trifluoromethoxy)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170417550
2-[3-[[2-butyl-5-(trifluoromethyl)benzimidazol-1-yl]methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170417416
2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid
CID 170417854
2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one
CID 170592094
methyl 2-[2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]indol-3-yl]methyl]-4-methyl-6-oxopyrimidin-5-yl]acetate
CID 170592162
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 170413576
2-[4-[[1-(2-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 167442640
3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 69182547
1-[(5-chloro-2-fluorophenyl)methyl]-2-propylbenzimidazole
CID 103050144
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375
2-[4-[[2-butyl-4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidin-1-yl]methyl]-2-methyl-1-benzofuran-7-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide;molecular hydrogen
CID 170592124
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170353621) is 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc2ccc(Cl)cc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12.
What is the InChIKey of 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is NPPNZUOKPSYHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O3S/c1-4-5-14-30-33-25-16-15-23(32)17-28(25)37(30)19-22-18-36(26-11-7-6-10-24(22)26)27-12-8-9-13-29(27)41(38,39)35-31-20(2)21(3)40-34-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,34,35).
What are the key properties of 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 588.13 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-butyl-6-chlorobenzimidazol-1-yl)methyl]indol-1-yl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170353621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).