4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid

C18H21NO4S — CID 19104268

IUPAC4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H21NO4S/c1-18(2,17(20)21)13-12-14-8-10-15(11-9-14)19-24(22,23)16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,20,21)
InChIKeyIYSYYMJOKYHVHR-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.53
Rot. Bonds7

About 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid

4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid (PubChem CID 19104268) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid
PubChem CID19104268
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H21NO4S/c1-18(2,17(20)21)13-12-14-8-10-15(11-9-14)19-24(22,23)16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,20,21)
InChIKeyIYSYYMJOKYHVHR-UHFFFAOYSA-N
XLogP3.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid (CID 19104268) is 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid is CC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid?
The InChIKey is IYSYYMJOKYHVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-18(2,17(20)21)13-12-14-8-10-15(11-9-14)19-24(22,23)16-6-4-3-5-7-16/h3-11,19H,12-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid?
4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 19104268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).