(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide

C22H17Cl2NO3S — CID 19211796

IUPAC(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(N(C(=O)/C=C/c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17Cl2NO3S/c1-16-7-12-19(13-8-16)25(29(27,28)20-5-3-2-4-6-20)22(26)14-10-17-9-11-18(23)15-21(17)24/h2-15H,1H3/b14-10+
InChIKeyAAVUYRXIAQKNFM-GXDHUFHOSA-N
MW446.36 g/mol
LogP5.74
Rot. Bonds5

About (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide (PubChem CID 19211796) has the molecular formula C22H17Cl2NO3S and a molecular weight of 446.36 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide
PubChem CID19211796
Molecular FormulaC22H17Cl2NO3S
Molecular Weight446.36 g/mol
Exact Mass445.03
IUPAC Name(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(N(C(=O)/C=C/c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17Cl2NO3S/c1-16-7-12-19(13-8-16)25(29(27,28)20-5-3-2-4-6-20)22(26)14-10-17-9-11-18(23)15-21(17)24/h2-15H,1H3/b14-10+
InChIKeyAAVUYRXIAQKNFM-GXDHUFHOSA-N
XLogP5.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19211798
(E)-3-(2,4-dichlorophenyl)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211810
(E)-N-(benzenesulfonyl)-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 19211893
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564
(E)-3-(2-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)prop-2-enamide
CID 19211903
(E)-N-(benzenesulfonyl)-3-(4-chlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19211863
N-(benzenesulfonyl)-2-(2-bromo-4-chlorophenoxy)-N-(4-methylphenyl)acetamide
CID 19220017
(E)-N-(benzenesulfonyl)-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
(E)-N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 19211834
3-methyl-N-(4-methylphenyl)sulfonyl-N-phenylbut-2-enamide
CID 19210572
(E)-N-(4-methoxyphenyl)-3-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212337
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
CID 77003345

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide (CID 19211796) is (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(N(C(=O)/C=C/c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is AAVUYRXIAQKNFM-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H17Cl2NO3S/c1-16-7-12-19(13-8-16)25(29(27,28)20-5-3-2-4-6-20)22(26)14-10-17-9-11-18(23)15-21(17)24/h2-15H,1H3/b14-10+.
What are the key properties of (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 446.36 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-(2,4-dichlorophenyl)-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 19211796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).