2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid

C11H14ClNO4S — CID 2555978

IUPAC2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H14ClNO4S/c1-7(2)13(3)18(16,17)8-4-5-10(12)9(6-8)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyPBMZQGCWEFDASK-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.07
Rot. Bonds4

About 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid

2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid (PubChem CID 2555978) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
PubChem CID2555978
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H14ClNO4S/c1-7(2)13(3)18(16,17)8-4-5-10(12)9(6-8)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyPBMZQGCWEFDASK-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
2-Chloro-5-(methylsulphonyl)benzoic acid
CID 2329132
4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
Benzoic acid, 2-chloro-5-(chlorosulfonyl)-
CID 67306
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
2,4-Dichloro-5-isobutylsulfamoyl-benzoic acid
CID 877955
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
3-(Azepane-1-sulfonyl)-4-chloro-benzoic acid
CID 2318451
2-Chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
5-(1-Azepanylsulfonyl)-2,4-dichlorobenzoic acid
CID 1070093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid (CID 2555978) is 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid is CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is PBMZQGCWEFDASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-7(2)13(3)18(16,17)8-4-5-10(12)9(6-8)11(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid?
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 291.76 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2555978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).