[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C16H22N2O4S2 — CID 7953870

IUPAC[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)O[C@H](C)C#N
InChIInChI=1S/C16H22N2O4S2/c1-11-5-6-12(2)15(9-11)24(20,21)18-14(7-8-23-4)16(19)22-13(3)10-17/h5-6,9,13-14,18H,7-8H2,1-4H3/t13-,14+/m1/s1
InChIKeyJBZBAERXBFVHLY-KGLIPLIRSA-N
MW370.50 g/mol
LogP2.16
Rot. Bonds8

About [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 7953870) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID7953870
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)O[C@H](C)C#N
InChIInChI=1S/C16H22N2O4S2/c1-11-5-6-12(2)15(9-11)24(20,21)18-14(7-8-23-4)16(19)22-13(3)10-17/h5-6,9,13-14,18H,7-8H2,1-4H3/t13-,14+/m1/s1
InChIKeyJBZBAERXBFVHLY-KGLIPLIRSA-N
XLogP2.16
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953858
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24686272
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 24536653
[(1S)-1-cyanoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982728
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 24539917
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24537371

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 7953870) is [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)O[C@H](C)C#N.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is JBZBAERXBFVHLY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-11-5-6-12(2)15(9-11)24(20,21)18-14(7-8-23-4)16(19)22-13(3)10-17/h5-6,9,13-14,18H,7-8H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 370.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7953870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).