N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

C15H22ClNO2S — CID 111542629

IUPACN-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCC(CO)CSC(C)C(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-10(8-18)9-20-12(3)15(19)17-11(2)13-4-6-14(16)7-5-13/h4-7,10-12,18H,8-9H2,1-3H3,(H,17,19)
InChIKeyDWALOJDQSXGFMI-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.27
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (PubChem CID 111542629) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
PubChem CID111542629
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCC(CO)CSC(C)C(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-10(8-18)9-20-12(3)15(19)17-11(2)13-4-6-14(16)7-5-13/h4-7,10-12,18H,8-9H2,1-3H3,(H,17,19)
InChIKeyDWALOJDQSXGFMI-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111542488
1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
CID 66104075
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
2-(aminomethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]butanamide
CID 81354281
2-(aminomethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]butanamide
CID 81354622
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
2-hydroxyethyl N-[(1R)-1-(4-chlorophenyl)ethyl]carbamate
CID 81355345
2-amino-N-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76896717

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (CID 111542629) is N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is CC(CO)CSC(C)C(=O)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The InChIKey is DWALOJDQSXGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-10(8-18)9-20-12(3)15(19)17-11(2)13-4-6-14(16)7-5-13/h4-7,10-12,18H,8-9H2,1-3H3,(H,17,19).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide has a molecular weight of 315.87 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is sourced from PubChem (CID 111542629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).