4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid

C12H11ClN2O4S2 — CID 61282376

IUPAC4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1ncc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)s1
InChIInChI=1S/C12H11ClN2O4S2/c1-7-14-5-9(20-7)6-15-21(18,19)11-4-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeySWJCYJBSSZDCEC-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.28
Rot. Bonds5

About 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid

4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid (PubChem CID 61282376) has the molecular formula C12H11ClN2O4S2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
PubChem CID61282376
Molecular FormulaC12H11ClN2O4S2
Molecular Weight346.82 g/mol
Exact Mass345.98
IUPAC Name4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1ncc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)s1
InChIInChI=1S/C12H11ClN2O4S2/c1-7-14-5-9(20-7)6-15-21(18,19)11-4-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeySWJCYJBSSZDCEC-UHFFFAOYSA-N
XLogP2.28
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998
2-chloro-4-cyano-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103989194
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 60941885
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
2,5-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]thiophene-3-sulfonamide
CID 86839289
5-chloro-3-(hydroxymethyl)-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 82879925
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104932565
4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
CID 110717619
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid (CID 61282376) is 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid is Cc1ncc(CNS(=O)(=O)c2cc(C(=O)O)ccc2Cl)s1.
What is the InChIKey of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
The InChIKey is SWJCYJBSSZDCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S2/c1-7-14-5-9(20-7)6-15-21(18,19)11-4-8(12(16)17)2-3-10(11)13/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid?
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid has a molecular weight of 346.82 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61282376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).