[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

C14H17ClN2O4S — CID 7573426

IUPAC[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C#N
InChIInChI=1S/C14H17ClN2O4S/c1-9(2)13(14(18)21-10(3)8-16)17-22(19,20)12-6-4-5-11(15)7-12/h4-7,9-10,13,17H,1-3H3/t10-,13-/m0/s1
InChIKeyYKNOGNUAGPFLFR-GWCFXTLKSA-N
MW344.82 g/mol
LogP2.10
Rot. Bonds6

About [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7573426) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7573426
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C#N
InChIInChI=1S/C14H17ClN2O4S/c1-9(2)13(14(18)21-10(3)8-16)17-22(19,20)12-6-4-5-11(15)7-12/h4-7,9-10,13,17H,1-3H3/t10-,13-/m0/s1
InChIKeyYKNOGNUAGPFLFR-GWCFXTLKSA-N
XLogP2.10
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848980
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
[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
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2R)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082219
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 41082222
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848963
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844641
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-methylbutanamide
CID 24538514
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 7573426) is [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O[C@@H](C)C#N.
What is the InChIKey of [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is YKNOGNUAGPFLFR-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H17ClN2O4S/c1-9(2)13(14(18)21-10(3)8-16)17-22(19,20)12-6-4-5-11(15)7-12/h4-7,9-10,13,17H,1-3H3/t10-,13-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 344.82 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7573426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).