5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid

C14H20ClNO4S — CID 82875153

IUPAC5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C(C)C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C14H20ClNO4S/c1-5-6-16(9(2)3)21(19,20)13-8-11(15)7-12(10(13)4)14(17)18/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyORRNCLQYBTVPOM-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.16
Rot. Bonds6

About 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid

5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid (PubChem CID 82875153) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
PubChem CID82875153
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C(C)C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C14H20ClNO4S/c1-5-6-16(9(2)3)21(19,20)13-8-11(15)7-12(10(13)4)14(17)18/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyORRNCLQYBTVPOM-UHFFFAOYSA-N
XLogP3.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butyl(methyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82883566
5-chloro-3-[cyclopropyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 82875154
3-[bis(cyanomethyl)sulfamoyl]-5-chloro-2-methylbenzoic acid
CID 82874481
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
5-chloro-2-methyl-N-propan-2-yl-N-propyl-3-sulfamoylbenzamide
CID 82878197
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
3-amino-5-chloro-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 114378967
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid (CID 82875153) is 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid is CCCN(C(C)C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
The InChIKey is ORRNCLQYBTVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-5-6-16(9(2)3)21(19,20)13-8-11(15)7-12(10(13)4)14(17)18/h7-9H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid has a molecular weight of 333.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 82875153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).