(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

C18H18ClNO3S — CID 51247103

IUPAC(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(Cl)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18ClNO3S/c1-13(15-7-9-17(10-8-15)24(2,22)23)20-18(21)11-6-14-4-3-5-16(19)12-14/h3-13H,1-2H3,(H,20,21)/b11-6+
InChIKeyFPGCKLACPRPXIN-IZZDOVSWSA-N
MW363.87 g/mol
LogP3.63
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (PubChem CID 51247103) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
PubChem CID51247103
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(Cl)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18ClNO3S/c1-13(15-7-9-17(10-8-15)24(2,22)23)20-18(21)11-6-14-4-3-5-16(19)12-14/h3-13H,1-2H3,(H,20,21)/b11-6+
InChIKeyFPGCKLACPRPXIN-IZZDOVSWSA-N
XLogP3.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047995
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
(E)-N-[1-(4-methylsulfonylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 51313535
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 43005547
(E)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9092725
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-3-(3-aminophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 115344734
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327
(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55338990

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (CID 51247103) is (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1cccc(Cl)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The InChIKey is FPGCKLACPRPXIN-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-13(15-7-9-17(10-8-15)24(2,22)23)20-18(21)11-6-14-4-3-5-16(19)12-14/h3-13H,1-2H3,(H,20,21)/b11-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide has a molecular weight of 363.87 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 51247103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).