(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide

C26H27ClN2O4S — CID 155553043

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-20-7-14-24(15-8-20)34(32,33)29(17-18-30)25-6-4-3-5-22(25)19-28(2)26(31)16-11-21-9-12-23(27)13-10-21/h3-16,30H,17-19H2,1-2H3/b16-11+
InChIKeyLCXGKZQWVIKZKM-LFIBNONCSA-N
MW499.03 g/mol
LogP4.51
Rot. Bonds9

About (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 155553043) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
PubChem CID155553043
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O4S/c1-20-7-14-24(15-8-20)34(32,33)29(17-18-30)25-6-4-3-5-22(25)19-28(2)26(31)16-11-21-9-12-23(27)13-10-21/h3-16,30H,17-19H2,1-2H3/b16-11+
InChIKeyLCXGKZQWVIKZKM-LFIBNONCSA-N
XLogP4.51
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide
CID 155517897
(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 155524169
(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 155552600
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38009566
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 92678364
N-methyl-N-[(2-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 102603359
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100572338
N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 46763476
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38273268
(E)-N-[2-(2-chlorophenoxy)ethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 26995573
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103123
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100690537

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide (CID 155553043) is (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide is Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is LCXGKZQWVIKZKM-LFIBNONCSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-20-7-14-24(15-8-20)34(32,33)29(17-18-30)25-6-4-3-5-22(25)19-28(2)26(31)16-11-21-9-12-23(27)13-10-21/h3-16,30H,17-19H2,1-2H3/b16-11+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 499.03 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 155553043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).