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

C18H21NO4S — CID 53228990

IUPAC4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H21NO4S/c1-12-10-14(17(20)21)8-9-16(12)13-6-5-7-15(11-13)24(22,23)19-18(2,3)4/h5-11,19H,1-4H3,(H,20,21)
InChIKeyPACRKICXZICFTQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.44
Rot. Bonds4

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

4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid (PubChem CID 53228990) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
PubChem CID53228990
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H21NO4S/c1-12-10-14(17(20)21)8-9-16(12)13-6-5-7-15(11-13)24(22,23)19-18(2,3)4/h5-11,19H,1-4H3,(H,20,21)
InChIKeyPACRKICXZICFTQ-UHFFFAOYSA-N
XLogP3.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229013
5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
CID 53229010
2-[3-(tert-butylsulfamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224701
3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229046
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
3-(3-bromo-5-hydroxyphenyl)-N-tert-butylbenzenesulfonamide
CID 53221898
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
3-(tert-butylsulfamoyl)-N-(2,3-dimethylphenyl)benzamide
CID 8714252
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4-(tert-butylsulfamoyl)-N-(2,6-dimethylphenyl)benzamide
CID 51310180
N-[3-(tert-butylsulfamoyl)phenyl]-2-(2-methylphenyl)acetamide
CID 9108470

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid (CID 53228990) is 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid?
The InChIKey is PACRKICXZICFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-10-14(17(20)21)8-9-16(12)13-6-5-7-15(11-13)24(22,23)19-18(2,3)4/h5-11,19H,1-4H3,(H,20,21).
What are the key properties of 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid?
4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylsulfamoyl)phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 53228990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).