3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid

C16H16ClNO5S — CID 110504298

IUPAC3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO5S/c1-2-9-23-14-8-7-11(16(19)20)10-13(14)18-24(21,22)15-6-4-3-5-12(15)17/h3-8,10,18H,2,9H2,1H3,(H,19,20)
InChIKeyFUICBOMMDUEYRY-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.63
Rot. Bonds7

About 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid

3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid (PubChem CID 110504298) has the molecular formula C16H16ClNO5S and a molecular weight of 369.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid
PubChem CID110504298
Molecular FormulaC16H16ClNO5S
Molecular Weight369.83 g/mol
Exact Mass369.04
IUPAC Name3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO5S/c1-2-9-23-14-8-7-11(16(19)20)10-13(14)18-24(21,22)15-6-4-3-5-12(15)17/h3-8,10,18H,2,9H2,1H3,(H,19,20)
InChIKeyFUICBOMMDUEYRY-UHFFFAOYSA-N
XLogP3.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid (CID 110504298) is 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid is CCCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid?
The InChIKey is FUICBOMMDUEYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5S/c1-2-9-23-14-8-7-11(16(19)20)10-13(14)18-24(21,22)15-6-4-3-5-12(15)17/h3-8,10,18H,2,9H2,1H3,(H,19,20).
What are the key properties of 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid?
3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid has a molecular weight of 369.83 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid is sourced from PubChem (CID 110504298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).