3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid

C17H19NO4S — CID 126480759

IUPAC3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-13(2)12-18(15-8-6-7-14(11-15)17(19)20)23(21,22)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,19,20)
InChIKeyPINOVXLTGWKSRO-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.24
Rot. Bonds6

About 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid

3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid (PubChem CID 126480759) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid
PubChem CID126480759
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-13(2)12-18(15-8-6-7-14(11-15)17(19)20)23(21,22)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,19,20)
InChIKeyPINOVXLTGWKSRO-UHFFFAOYSA-N
XLogP3.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid (CID 126480759) is 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid is CC(C)CN(c1cccc(C(=O)O)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid?
The InChIKey is PINOVXLTGWKSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13(2)12-18(15-8-6-7-14(11-15)17(19)20)23(21,22)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid?
3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 126480759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).