3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid

C17H18ClNO4S — CID 53229046

IUPAC3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-7-4-11(5-8-13)14-10-12(16(20)21)6-9-15(14)18/h4-10,19H,1-3H3,(H,20,21)
InChIKeyXSVDGZYOCCJHMP-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.78
Rot. Bonds4

About 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid

3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid (PubChem CID 53229046) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
PubChem CID53229046
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-7-4-11(5-8-13)14-10-12(16(20)21)6-9-15(14)18/h4-10,19H,1-3H3,(H,20,21)
InChIKeyXSVDGZYOCCJHMP-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-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
CID 53229010
4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754
4-chloro-3-[4-(2-methylbutan-2-yl)phenyl]benzoic acid
CID 107990138
4-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]phenyl]benzoic acid
CID 110454209
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
CID 53228990
3-[4-[4-(aminomethyl)phenyl]phenyl]-4-chlorobenzoic acid
CID 68551105
3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968
3-[4-(carbamoylsulfamoyl)phenyl]-4-fluorobenzoic acid
CID 110453957

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid (CID 53229046) is 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid is CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
The InChIKey is XSVDGZYOCCJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-7-4-11(5-8-13)14-10-12(16(20)21)6-9-15(14)18/h4-10,19H,1-3H3,(H,20,21).
What are the key properties of 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
3-[4-(tert-butylsulfamoyl)phenyl]-4-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 3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid is sourced from PubChem (CID 53229046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).