1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine

C21H18ClN3O2S — CID 46703171

IUPAC1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
SMILESCc1nc2cc(NCc3ccccc3Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O2S/c1-15-24-20-13-17(23-14-16-7-5-6-10-19(16)22)11-12-21(20)25(15)28(26,27)18-8-3-2-4-9-18/h2-13,23H,14H2,1H3
InChIKeyMPGDYPOTWWMERQ-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.85
Rot. Bonds5

About 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine

1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine (PubChem CID 46703171) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
PubChem CID46703171
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
SMILESCc1nc2cc(NCc3ccccc3Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O2S/c1-15-24-20-13-17(23-14-16-7-5-6-10-19(16)22)11-12-21(20)25(15)28(26,27)18-8-3-2-4-9-18/h2-13,23H,14H2,1H3
InChIKeyMPGDYPOTWWMERQ-UHFFFAOYSA-N
XLogP4.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine?
The IUPAC name of 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine (CID 46703171) is 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine is Cc1nc2cc(NCc3ccccc3Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine?
The InChIKey is MPGDYPOTWWMERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-15-24-20-13-17(23-14-16-7-5-6-10-19(16)22)11-12-21(20)25(15)28(26,27)18-8-3-2-4-9-18/h2-13,23H,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine?
1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine has a molecular weight of 411.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine is sourced from PubChem (CID 46703171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).