N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide

C17H23Cl2NOS — CID 100594412

IUPACN-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide
SMILESO=C(CCc1ccc(Cl)c(Cl)c1)NCCSC1CCCCC1
InChIInChI=1S/C17H23Cl2NOS/c18-15-8-6-13(12-16(15)19)7-9-17(21)20-10-11-22-14-4-2-1-3-5-14/h6,8,12,14H,1-5,7,9-11H2,(H,20,21)
InChIKeyLZKASKYNPCVTJD-UHFFFAOYSA-N
MW360.35 g/mol
LogP5.11
Rot. Bonds7

About N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide

N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide (PubChem CID 100594412) has the molecular formula C17H23Cl2NOS and a molecular weight of 360.35 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide
PubChem CID100594412
Molecular FormulaC17H23Cl2NOS
Molecular Weight360.35 g/mol
Exact Mass359.09
IUPAC NameN-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide
SMILESO=C(CCc1ccc(Cl)c(Cl)c1)NCCSC1CCCCC1
InChIInChI=1S/C17H23Cl2NOS/c18-15-8-6-13(12-16(15)19)7-9-17(21)20-10-11-22-14-4-2-1-3-5-14/h6,8,12,14H,1-5,7,9-11H2,(H,20,21)
InChIKeyLZKASKYNPCVTJD-UHFFFAOYSA-N
XLogP5.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.35
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide (CID 100594412) is N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide is O=C(CCc1ccc(Cl)c(Cl)c1)NCCSC1CCCCC1.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide?
The InChIKey is LZKASKYNPCVTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NOS/c18-15-8-6-13(12-16(15)19)7-9-17(21)20-10-11-22-14-4-2-1-3-5-14/h6,8,12,14H,1-5,7,9-11H2,(H,20,21).
What are the key properties of N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide?
N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide has a molecular weight of 360.35 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 100594412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).