[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

C16H23ClN2O5S — CID 5026119

IUPAC[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCCCNC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C16H23ClN2O5S/c1-4-9-18-14(20)10-24-16(21)15(11(2)3)19-25(22,23)13-7-5-12(17)6-8-13/h5-8,11,15,19H,4,9-10H2,1-3H3,(H,18,20)
InChIKeySICABDFBOLSLNA-UHFFFAOYSA-N
MW390.89 g/mol
LogP1.71
Rot. Bonds9

About [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 5026119) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID5026119
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCCCNC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C16H23ClN2O5S/c1-4-9-18-14(20)10-24-16(21)15(11(2)3)19-25(22,23)13-7-5-12(17)6-8-13/h5-8,11,15,19H,4,9-10H2,1-3H3,(H,18,20)
InChIKeySICABDFBOLSLNA-UHFFFAOYSA-N
XLogP1.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848963
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 42971718
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848991
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848989
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 5026119) is [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is CCCNC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is SICABDFBOLSLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S/c1-4-9-18-14(20)10-24-16(21)15(11(2)3)19-25(22,23)13-7-5-12(17)6-8-13/h5-8,11,15,19H,4,9-10H2,1-3H3,(H,18,20).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 390.89 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 5026119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).