(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C22H17Cl3N2O3S — CID 126186388

IUPAC(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1Cl
InChIInChI=1S/C22H17Cl3N2O3S/c1-14-2-6-18(13-20(14)24)27-31(29,30)19-9-7-17(8-10-19)26-22(28)11-4-15-3-5-16(23)12-21(15)25/h2-13,27H,1H3,(H,26,28)/b11-4+
InChIKeyPIXGJXJSFUAULW-NYYWCZLTSA-N
MW495.82 g/mol
LogP6.41
Rot. Bonds6

About (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 126186388) has the molecular formula C22H17Cl3N2O3S and a molecular weight of 495.82 g/mol. Its IUPAC name is (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID126186388
Molecular FormulaC22H17Cl3N2O3S
Molecular Weight495.82 g/mol
Exact Mass494.00
IUPAC Name(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1Cl
InChIInChI=1S/C22H17Cl3N2O3S/c1-14-2-6-18(13-20(14)24)27-31(29,30)19-9-7-17(8-10-19)26-22(28)11-4-15-3-5-16(23)12-21(15)25/h2-13,27H,1H3,(H,26,28)/b11-4+
InChIKeyPIXGJXJSFUAULW-NYYWCZLTSA-N
XLogP6.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 3708670
(E)-3-(2,4-dichlorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9107077
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631
(E)-3-(2,4-dichlorophenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140856
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3982456
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6128596
(E)-N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 21371931
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 126186388) is (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc1Cl.
What is the InChIKey of (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is PIXGJXJSFUAULW-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H17Cl3N2O3S/c1-14-2-6-18(13-20(14)24)27-31(29,30)19-9-7-17(8-10-19)26-22(28)11-4-15-3-5-16(23)12-21(15)25/h2-13,27H,1H3,(H,26,28)/b11-4+.
What are the key properties of (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 495.82 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 126186388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).