(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

C23H22ClNO3S2 — CID 55551740

IUPAC(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H22ClNO3S2/c1-16(17-6-12-21(13-7-17)30(3,27)28)25(2)23(26)15-11-20-10-14-22(29-20)18-4-8-19(24)9-5-18/h4-16H,1-3H3/b15-11+
InChIKeyJIBDEYYUEVYLOS-RVDMUPIBSA-N
MW460.02 g/mol
LogP5.70
Rot. Bonds6

About (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (PubChem CID 55551740) has the molecular formula C23H22ClNO3S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
PubChem CID55551740
Molecular FormulaC23H22ClNO3S2
Molecular Weight460.02 g/mol
Exact Mass459.07
IUPAC Name(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C23H22ClNO3S2/c1-16(17-6-12-21(13-7-17)30(3,27)28)25(2)23(26)15-11-20-10-14-22(29-20)18-4-8-19(24)9-5-18/h4-16H,1-3H3/b15-11+
InChIKeyJIBDEYYUEVYLOS-RVDMUPIBSA-N
XLogP5.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 42946005
(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 24560290
N-[(1R)-1-(4-chlorophenyl)ethyl]-N-methylprop-2-enamide
CID 166408201
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
(E)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 56816677
N-methyl-N-[1-(4-methylphenyl)ethyl]but-2-enamide
CID 112725740
4-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 56811278
1,5-bis[5-(4-methylphenyl)thiophen-2-yl]penta-1,4-dien-3-one
CID 71398985
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78847155
(E)-N-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 17480995
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (CID 55551740) is (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The InChIKey is JIBDEYYUEVYLOS-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H22ClNO3S2/c1-16(17-6-12-21(13-7-17)30(3,27)28)25(2)23(26)15-11-20-10-14-22(29-20)18-4-8-19(24)9-5-18/h4-16H,1-3H3/b15-11+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide has a molecular weight of 460.02 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55551740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).