1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid

C17H16ClN3O4S — CID 3055099

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)cc(S(N)(=O)=O)c2n1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-10-20-14-8-12(17(22)23)9-15(26(19,24)25)16(14)21(10)7-6-11-2-4-13(18)5-3-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,24,25)
InChIKeyDJIRWPYDEBUQFW-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.59
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid

1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid (PubChem CID 3055099) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
PubChem CID3055099
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)cc(S(N)(=O)=O)c2n1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-10-20-14-8-12(17(22)23)9-15(26(19,24)25)16(14)21(10)7-6-11-2-4-13(18)5-3-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,24,25)
InChIKeyDJIRWPYDEBUQFW-UHFFFAOYSA-N
XLogP2.59
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid (CID 3055099) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)cc(S(N)(=O)=O)c2n1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid?
The InChIKey is DJIRWPYDEBUQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-10-20-14-8-12(17(22)23)9-15(26(19,24)25)16(14)21(10)7-6-11-2-4-13(18)5-3-11/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,19,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid has a molecular weight of 393.85 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 3055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).