6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid

C13H17NO6S — CID 18725228

IUPAC6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-20-11-3-5-12(6-4-11)21(18,19)14-9-8-10(15)2-7-13(16)17/h3-6,14H,2,7-9H2,1H3,(H,16,17)
InChIKeyNHVZQGHXFXMHPQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.80
Rot. Bonds9

About 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid

6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid (PubChem CID 18725228) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid
PubChem CID18725228
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-20-11-3-5-12(6-4-11)21(18,19)14-9-8-10(15)2-7-13(16)17/h3-6,14H,2,7-9H2,1H3,(H,16,17)
InChIKeyNHVZQGHXFXMHPQ-UHFFFAOYSA-N
XLogP0.80
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 17192561
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192613
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 5154817
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-N-methylacetamide
CID 11140694
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669
2-ethyl-4-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 138045011
3-[(4-methoxyphenyl)sulfonylamino]-N-pyridin-4-ylpropanamide
CID 17192611
3-[(4-methoxyphenyl)sulfonylamino]-N-nonylpropanamide
CID 43052252

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid?
The IUPAC name of 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid (CID 18725228) is 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid.
What is the SMILES notation for 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid?
The canonical SMILES for 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid is COc1ccc(S(=O)(=O)NCCC(=O)CCC(=O)O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid?
The InChIKey is NHVZQGHXFXMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-20-11-3-5-12(6-4-11)21(18,19)14-9-8-10(15)2-7-13(16)17/h3-6,14H,2,7-9H2,1H3,(H,16,17).
What are the key properties of 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid?
6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)sulfonylamino]-4-oxohexanoic acid is sourced from PubChem (CID 18725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).