2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid

C17H18ClNO4S — CID 53229013

IUPAC2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-6-4-5-11(9-13)15-10-12(18)7-8-14(15)16(20)21/h4-10,19H,1-3H3,(H,20,21)
InChIKeyNRQFUNWNULGNHY-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.78
Rot. Bonds4

About 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid

2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid (PubChem CID 53229013) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
PubChem CID53229013
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
SMILESCC(C)(C)NS(=O)(=O)c1cccc(-c2cc(Cl)ccc2C(=O)O)c1
InChIInChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-6-4-5-11(9-13)15-10-12(18)7-8-14(15)16(20)21/h4-10,19H,1-3H3,(H,20,21)
InChIKeyNRQFUNWNULGNHY-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

5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
CID 53229010
4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
CID 53228990
2-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224701
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
4-chloro-2-phenylbenzoic acid
CID 11424784
4-chloro-2-(3-hydroxyphenyl)benzoic acid
CID 53224976
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
1-[4-(tert-butylsulfamoyl)phenyl]-3-(3-chlorophenyl)urea
CID 1226693
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
(2R)-N-[3-(tert-butylsulfamoyl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 9371847
3-(3-bromo-5-hydroxyphenyl)-N-tert-butylbenzenesulfonamide
CID 53221898
3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229046

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
The IUPAC name of 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid (CID 53229013) is 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
The canonical SMILES for 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid is CC(C)(C)NS(=O)(=O)c1cccc(-c2cc(Cl)ccc2C(=O)O)c1.
What is the InChIKey of 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
The InChIKey is NRQFUNWNULGNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-17(2,3)19-24(22,23)13-6-4-5-11(9-13)15-10-12(18)7-8-14(15)16(20)21/h4-10,19H,1-3H3,(H,20,21).
What are the key properties of 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid?
2-[3-(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 2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid is sourced from PubChem (CID 53229013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).