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

C12H16ClNO5S — CID 43244846

IUPAC2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H16ClNO5S/c1-7(2)11(12(15)16)14-20(17,18)10-5-4-8(13)6-9(10)19-3/h4-7,11,14H,1-3H3,(H,15,16)
InChIKeyCUBPPQLRBNIAOD-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.74
Rot. Bonds6

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

2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 43244846) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID43244846
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1cc(Cl)ccc1S(=O)(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H16ClNO5S/c1-7(2)11(12(15)16)14-20(17,18)10-5-4-8(13)6-9(10)19-3/h4-7,11,14H,1-3H3,(H,15,16)
InChIKeyCUBPPQLRBNIAOD-UHFFFAOYSA-N
XLogP1.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 120605776
(2S)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 112733144
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62697684
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62478089
4-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 50876121
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
4-chloro-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 115477790
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936690
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 24536404

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (CID 43244846) is 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is COc1cc(Cl)ccc1S(=O)(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CUBPPQLRBNIAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-7(2)11(12(15)16)14-20(17,18)10-5-4-8(13)6-9(10)19-3/h4-7,11,14H,1-3H3,(H,15,16).
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 321.78 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43244846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).