5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid

C17H18ClNO4S — CID 53229010

IUPAC5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-6-4-5-11(9-13)12-7-8-15(18)14(10-12)16(20)21/h4-10,19H,1-3H3,(H,20,21)
InChIKeySPIJYWVCAZKNLY-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.78
Rot. Bonds4

About 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid

5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid (PubChem CID 53229010) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
PubChem CID53229010
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-6-4-5-11(9-13)12-7-8-15(18)14(10-12)16(20)21/h4-10,19H,1-3H3,(H,20,21)
InChIKeySPIJYWVCAZKNLY-UHFFFAOYSA-N
XLogP3.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229013
2-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224701
4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
CID 53228990
3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229046
N-tert-butyl-3-(3-hydroxy-4-methoxyphenyl)benzenesulfonamide
CID 53221142
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
3-(3-bromo-5-hydroxyphenyl)-N-tert-butylbenzenesulfonamide
CID 53221898
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
3-(tert-butylsulfamoyl)-N-(2-chlorophenyl)benzamide
CID 9411270
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid?
The IUPAC name of 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid (CID 53229010) is 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid is CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid?
The InChIKey is SPIJYWVCAZKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-6-4-5-11(9-13)12-7-8-15(18)14(10-12)16(20)21/h4-10,19H,1-3H3,(H,20,21).
What are the key properties of 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid?
5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid has a molecular weight of 367.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid is sourced from PubChem (CID 53229010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).