1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole

C19H21ClN4O2S — CID 46205653

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole
SMILESCc1c(Cl)cccc1S(=O)(=O)n1cnc2c(N3CCNC(C)C3)cccc21
InChIInChI=1S/C19H21ClN4O2S/c1-13-11-23(10-9-21-13)16-6-4-7-17-19(16)22-12-24(17)27(25,26)18-8-3-5-15(20)14(18)2/h3-8,12-13,21H,9-11H2,1-2H3
InChIKeyOSINKNWDUIDVCG-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.03
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole

1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole (PubChem CID 46205653) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole
PubChem CID46205653
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole
SMILESCc1c(Cl)cccc1S(=O)(=O)n1cnc2c(N3CCNC(C)C3)cccc21
InChIInChI=1S/C19H21ClN4O2S/c1-13-11-23(10-9-21-13)16-6-4-7-17-19(16)22-12-24(17)27(25,26)18-8-3-5-15(20)14(18)2/h3-8,12-13,21H,9-11H2,1-2H3
InChIKeyOSINKNWDUIDVCG-UHFFFAOYSA-N
XLogP3.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole (CID 46205653) is 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole is Cc1c(Cl)cccc1S(=O)(=O)n1cnc2c(N3CCNC(C)C3)cccc21.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole?
The InChIKey is OSINKNWDUIDVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-13-11-23(10-9-21-13)16-6-4-7-17-19(16)22-12-24(17)27(25,26)18-8-3-5-15(20)14(18)2/h3-8,12-13,21H,9-11H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole?
1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole has a molecular weight of 404.92 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(3-methylpiperazin-1-yl)benzimidazole is sourced from PubChem (CID 46205653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).