(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide

C15H21ClN2O2S — CID 9432487

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
SMILESC[C@H](SCc1ccc(Cl)cc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H21ClN2O2S/c1-10(13(19)17-14(20)18-15(2,3)4)21-9-11-5-7-12(16)8-6-11/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)/t10-/m0/s1
InChIKeyXJKFKOXWRXVWIS-JTQLQIEISA-N
MW328.87 g/mol
LogP3.59
Rot. Bonds4

About (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide

(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide (PubChem CID 9432487) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
PubChem CID9432487
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
SMILESC[C@H](SCc1ccc(Cl)cc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C15H21ClN2O2S/c1-10(13(19)17-14(20)18-15(2,3)4)21-9-11-5-7-12(16)8-6-11/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)/t10-/m0/s1
InChIKeyXJKFKOXWRXVWIS-JTQLQIEISA-N
XLogP3.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16523768
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 8580106
4-[[(2S)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]amino]benzamide
CID 8580249
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-nitrophenyl)propanamide
CID 8580257
(2R)-N-carbamoyl-2-[(4-chlorophenyl)methylsulfanyl]-3-methylbutanamide
CID 8580236
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8552521
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9034505
(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 8544965
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 47162619

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide (CID 9432487) is (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide is C[C@H](SCc1ccc(Cl)cc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
The InChIKey is XJKFKOXWRXVWIS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-10(13(19)17-14(20)18-15(2,3)4)21-9-11-5-7-12(16)8-6-11/h5-8,10H,9H2,1-4H3,(H2,17,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide has a molecular weight of 328.87 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 9432487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).