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

C13H18ClNO5S — CID 79814367

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO5S/c1-4-13(5-2,12(16)17)15-21(18,19)9-6-7-11(20-3)10(14)8-9/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyCTCHZXBAPQGUMM-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.27
Rot. Bonds7

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

2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid (PubChem CID 79814367) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
PubChem CID79814367
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(OC)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H18ClNO5S/c1-4-13(5-2,12(16)17)15-21(18,19)9-6-7-11(20-3)10(14)8-9/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyCTCHZXBAPQGUMM-UHFFFAOYSA-N
XLogP2.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
CID 63888398
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174031
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
3-chloro-4-methoxy-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 113091776
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-N-(4-ethylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 39829723
3-chloro-N-(2,6-diethylphenyl)-4-methoxybenzenesulfonamide
CID 113098500
2-ethyl-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59727214
1-[(3-chloro-4-methoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 43172932
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 7354928

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid (CID 79814367) is 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid is CCC(CC)(NS(=O)(=O)c1ccc(OC)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid?
The InChIKey is CTCHZXBAPQGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-4-13(5-2,12(16)17)15-21(18,19)9-6-7-11(20-3)10(14)8-9/h6-8,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid?
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid has a molecular weight of 335.81 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79814367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).