3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid

C11H14ClNO6S — CID 104936690

IUPAC3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)NCC(OC)C(=O)O
InChIInChI=1S/C11H14ClNO6S/c1-18-8-5-7(12)3-4-10(8)20(16,17)13-6-9(19-2)11(14)15/h3-5,9,13H,6H2,1-2H3,(H,14,15)
InChIKeyMLQRKCROTGLAJU-UHFFFAOYSA-N
MW323.75 g/mol
LogP0.73
Rot. Bonds7

About 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid

3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 104936690) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID104936690
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)NCC(OC)C(=O)O
InChIInChI=1S/C11H14ClNO6S/c1-18-8-5-7(12)3-4-10(8)20(16,17)13-6-9(19-2)11(14)15/h3-5,9,13H,6H2,1-2H3,(H,14,15)
InChIKeyMLQRKCROTGLAJU-UHFFFAOYSA-N
XLogP0.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936858
4-chloro-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 43501996
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827
(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 112733144
4-chloro-N-(3-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 43501480
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 43244846
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
ethyl 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 54921408
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478089
1-[[(4-chloro-2-methoxyphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445500
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62697684

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid (CID 104936690) is 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid is COc1cc(Cl)ccc1S(=O)(=O)NCC(OC)C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is MLQRKCROTGLAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-18-8-5-7(12)3-4-10(8)20(16,17)13-6-9(19-2)11(14)15/h3-5,9,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 323.75 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 104936690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).