4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide

C21H26N4O2S — CID 4905301

IUPAC4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCCC2)n3C)cc1
InChIInChI=1S/C21H26N4O2S/c1-16-5-8-18(9-6-16)28(26,27)23-17-7-10-20-19(15-17)22-21(24(20)2)11-14-25-12-3-4-13-25/h5-10,15,23H,3-4,11-14H2,1-2H3
InChIKeyXKEIWZJPPFBGCS-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.32
Rot. Bonds6

About 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide

4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide (PubChem CID 4905301) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide
PubChem CID4905301
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCCC2)n3C)cc1
InChIInChI=1S/C21H26N4O2S/c1-16-5-8-18(9-6-16)28(26,27)23-17-7-10-20-19(15-17)22-21(24(20)2)11-14-25-12-3-4-13-25/h5-10,15,23H,3-4,11-14H2,1-2H3
InChIKeyXKEIWZJPPFBGCS-UHFFFAOYSA-N
XLogP3.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide (CID 4905301) is 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCCC2)n3C)cc1.
What is the InChIKey of 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is XKEIWZJPPFBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-16-5-8-18(9-6-16)28(26,27)23-17-7-10-20-19(15-17)22-21(24(20)2)11-14-25-12-3-4-13-25/h5-10,15,23H,3-4,11-14H2,1-2H3.
What are the key properties of 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide?
4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 4905301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).