(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide

C12H14ClN3OS — CID 61179812

IUPAC(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H14ClN3OS/c1-18-5-4-11(15)12(17)16-9-2-3-10(13)8(6-9)7-14/h2-3,6,11H,4-5,15H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyHYWORPJFQSXUQS-NSHDSACASA-N
MW283.78 g/mol
LogP2.23
Rot. Bonds5

About (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide (PubChem CID 61179812) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
PubChem CID61179812
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C12H14ClN3OS/c1-18-5-4-11(15)12(17)16-9-2-3-10(13)8(6-9)7-14/h2-3,6,11H,4-5,15H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyHYWORPJFQSXUQS-NSHDSACASA-N
XLogP2.23
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
2-amino-N-(4-chloro-3-cyanophenyl)propanamide
CID 43703829
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
(2R)-2-amino-N-[2-chloro-5-(propanoylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907146
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
N-(4-chloro-3-cyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196264
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide (CID 61179812) is (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccc(Cl)c(C#N)c1.
What is the InChIKey of (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide?
The InChIKey is HYWORPJFQSXUQS-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-18-5-4-11(15)12(17)16-9-2-3-10(13)8(6-9)7-14/h2-3,6,11H,4-5,15H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide has a molecular weight of 283.78 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61179812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).