2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

C14H18ClNO5S — CID 7567919

IUPAC2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H18ClNO5S/c1-9(2)13(14(18)21-8-10(3)17)16-22(19,20)12-6-4-11(15)5-7-12/h4-7,9,13,16H,8H2,1-3H3/t13-/m0/s1
InChIKeyWXUZNAPHDHUDJQ-ZDUSSCGKSA-N
MW347.82 g/mol
LogP1.78
Rot. Bonds7

About 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7567919) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7567919
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H18ClNO5S/c1-9(2)13(14(18)21-8-10(3)17)16-22(19,20)12-6-4-11(15)5-7-12/h4-7,9,13,16H,8H2,1-3H3/t13-/m0/s1
InChIKeyWXUZNAPHDHUDJQ-ZDUSSCGKSA-N
XLogP1.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 24593072
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 3928171
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430695
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2411284
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 7567919) is 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is CC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is WXUZNAPHDHUDJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-9(2)13(14(18)21-8-10(3)17)16-22(19,20)12-6-4-11(15)5-7-12/h4-7,9,13,16H,8H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 347.82 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7567919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).