(E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

C19H21ClN2O3S — CID 34535820

IUPAC(E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCNS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3S/c1-14-7-8-15(11-18(14)20)9-10-19(23)22-12-16-5-3-4-6-17(16)13-26(24,25)21-2/h3-11,21H,12-13H2,1-2H3,(H,22,23)/b10-9+
InChIKeyRWWLYTLBTICVMC-MDZDMXLPSA-N
MW392.91 g/mol
LogP3.03
Rot. Bonds7

About (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 34535820) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID34535820
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCNS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3S/c1-14-7-8-15(11-18(14)20)9-10-19(23)22-12-16-5-3-4-6-17(16)13-26(24,25)21-2/h3-11,21H,12-13H2,1-2H3,(H,22,23)/b10-9+
InChIKeyRWWLYTLBTICVMC-MDZDMXLPSA-N
XLogP3.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.03
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-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 24617435
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 24612653
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
(E)-N-(2-amino-2-oxoethyl)-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9296462
(E)-3-(3-chloro-4-methylphenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919248
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008
3-(3-chloro-4-methylphenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114123
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
(E)-3-(2,6-dichlorophenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 38123668

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (CID 34535820) is (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is CNS(=O)(=O)Cc1ccccc1CNC(=O)/C=C/c1ccc(C)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is RWWLYTLBTICVMC-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-14-7-8-15(11-18(14)20)9-10-19(23)22-12-16-5-3-4-6-17(16)13-26(24,25)21-2/h3-11,21H,12-13H2,1-2H3,(H,22,23)/b10-9+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 392.91 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 34535820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).