5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid

C13H13ClN2O4S — CID 82879420

IUPAC5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCn1ccnc1
InChIInChI=1S/C13H13ClN2O4S/c1-9-11(13(17)18)6-10(14)7-12(9)21(19,20)5-4-16-3-2-15-8-16/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyPVIVOBPQNRSWKP-UHFFFAOYSA-N
MW328.78 g/mol
LogP2.02
Rot. Bonds5

About 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid

5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid (PubChem CID 82879420) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid
PubChem CID82879420
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCn1ccnc1
InChIInChI=1S/C13H13ClN2O4S/c1-9-11(13(17)18)6-10(14)7-12(9)21(19,20)5-4-16-3-2-15-8-16/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyPVIVOBPQNRSWKP-UHFFFAOYSA-N
XLogP2.02
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388
5-chloro-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115943007
5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
CID 82891232
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 82890697
2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
5-chloro-2-methyl-3-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 82813853
3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
CID 43323528
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
4-(2-imidazol-1-ylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328610

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid (CID 82879420) is 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)CCn1ccnc1.
What is the InChIKey of 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid?
The InChIKey is PVIVOBPQNRSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-9-11(13(17)18)6-10(14)7-12(9)21(19,20)5-4-16-3-2-15-8-16/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid?
5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid has a molecular weight of 328.78 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-imidazol-1-ylethylsulfonyl)-2-methylbenzoic acid is sourced from PubChem (CID 82879420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).