(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide

C18H18ClNOS — CID 2284812

IUPAC(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C\c1ccccc1)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNOS/c19-17-9-6-16(7-10-17)14-22-13-12-20-18(21)11-8-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,20,21)/b11-8-
InChIKeyIUJLVMUXQMJXAJ-FLIBITNWSA-N
MW331.87 g/mol
LogP4.40
Rot. Bonds7

About (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 2284812) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
PubChem CID2284812
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C\c1ccccc1)NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNOS/c19-17-9-6-16(7-10-17)14-22-13-12-20-18(21)11-8-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,20,21)/b11-8-
InChIKeyIUJLVMUXQMJXAJ-FLIBITNWSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7582521
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2884798
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
(E)-N-[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9259120
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-[(2R)-2,3-bis(4-chlorophenyl)propyl]-3-phenylprop-2-enamide
CID 90956304
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
(E)-3-(3-fluorophenyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8743644
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide (CID 2284812) is (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide is O=C(/C=C\c1ccccc1)NCCSCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is IUJLVMUXQMJXAJ-FLIBITNWSA-N. The full InChI is InChI=1S/C18H18ClNOS/c19-17-9-6-16(7-10-17)14-22-13-12-20-18(21)11-8-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,20,21)/b11-8-.
What are the key properties of (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide?
(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 331.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2284812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).