3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide

C21H18ClN3O2S — CID 59018209

IUPAC3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C21H18ClN3O2S/c1-14-18(22)9-6-10-21(14)28(26,27)24-16-11-12-20-19(13-16)23-15(2)25(20)17-7-4-3-5-8-17/h3-13,24H,1-2H3
InChIKeyYPOUSXXVJMZMOH-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.10
Rot. Bonds4

About 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide

3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide (PubChem CID 59018209) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide
PubChem CID59018209
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C21H18ClN3O2S/c1-14-18(22)9-6-10-21(14)28(26,27)24-16-11-12-20-19(13-16)23-15(2)25(20)17-7-4-3-5-8-17/h3-13,24H,1-2H3
InChIKeyYPOUSXXVJMZMOH-UHFFFAOYSA-N
XLogP5.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide (CID 59018209) is 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide?
The InChIKey is YPOUSXXVJMZMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-14-18(22)9-6-10-21(14)28(26,27)24-16-11-12-20-19(13-16)23-15(2)25(20)17-7-4-3-5-8-17/h3-13,24H,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide?
3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide has a molecular weight of 411.91 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59018209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).