3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid

C12H16ClNO5S — CID 138044228

IUPAC3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C12H16ClNO5S/c1-12(2,7-11(15)16)14-20(17,18)10-6-8(19-3)4-5-9(10)13/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyMNKKEYLGFSLORA-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.88
Rot. Bonds6

About 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid

3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 138044228) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID138044228
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(Cl)c(S(=O)(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C12H16ClNO5S/c1-12(2,7-11(15)16)14-20(17,18)10-6-8(19-3)4-5-9(10)13/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyMNKKEYLGFSLORA-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068940
3-[(3,5-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 64699972
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 64701142
N-(1-aminooxy-2-methylpropan-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 39432708
3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 167942914
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylbutanoic acid
CID 64670702
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824
3-methyl-3-[(3-sulfamoylphenyl)sulfonylamino]butanoic acid
CID 64670981
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-methoxybenzenesulfonamide
CID 119986168
3-[(2-bromo-5-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071461

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (CID 138044228) is 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is COc1ccc(Cl)c(S(=O)(=O)NC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is MNKKEYLGFSLORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-12(2,7-11(15)16)14-20(17,18)10-6-8(19-3)4-5-9(10)13/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 321.78 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 138044228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).