(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide

C13H19ClN2O3S2 — CID 119290592

IUPAC(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O3S2/c1-20-8-6-12(15)13(17)16-7-9-21(18,19)11-4-2-10(14)3-5-11/h2-5,12H,6-9,15H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyRMCIYFNOOYTASM-LBPRGKRZSA-N
MW350.89 g/mol
LogP1.31
Rot. Bonds8

About (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide (PubChem CID 119290592) has the molecular formula C13H19ClN2O3S2 and a molecular weight of 350.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide
PubChem CID119290592
Molecular FormulaC13H19ClN2O3S2
Molecular Weight350.89 g/mol
Exact Mass350.05
IUPAC Name(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O3S2/c1-20-8-6-12(15)13(17)16-7-9-21(18,19)11-4-2-10(14)3-5-11/h2-5,12H,6-9,15H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyRMCIYFNOOYTASM-LBPRGKRZSA-N
XLogP1.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119290591
4-amino-N-[2-(4-chlorophenyl)sulfonylethyl]pentanamide;hydrochloride
CID 120560399
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119296429
(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 61156330
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
CID 119340498
3-amino-N-[2-(4-chlorophenyl)sulfonylethyl]propanamide;hydrochloride
CID 119290585
(2S)-N-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 95348488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide (CID 119290592) is (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide?
The InChIKey is RMCIYFNOOYTASM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O3S2/c1-20-8-6-12(15)13(17)16-7-9-21(18,19)11-4-2-10(14)3-5-11/h2-5,12H,6-9,15H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide has a molecular weight of 350.89 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119290592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).