(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide

C23H23ClN2O4S2 — CID 155517897

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccsc1)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O4S2/c1-25(23(28)11-8-18-6-9-20(24)10-7-18)16-19-4-2-3-5-22(19)26(13-14-27)32(29,30)21-12-15-31-17-21/h2-12,15,17,27H,13-14,16H2,1H3/b11-8+
InChIKeySBYBJCFFBMYOBP-DHZHZOJOSA-N
MW491.03 g/mol
LogP4.26
Rot. Bonds9

About (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 155517897) has the molecular formula C23H23ClN2O4S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide
PubChem CID155517897
Molecular FormulaC23H23ClN2O4S2
Molecular Weight491.03 g/mol
Exact Mass490.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccsc1)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O4S2/c1-25(23(28)11-8-18-6-9-20(24)10-7-18)16-19-4-2-3-5-22(19)26(13-14-27)32(29,30)21-12-15-31-17-21/h2-12,15,17,27H,13-14,16H2,1H3/b11-8+
InChIKeySBYBJCFFBMYOBP-DHZHZOJOSA-N
XLogP4.26
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
CID 155553043
(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
(E)-3-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268813
(E)-3-(4-chlorophenyl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 113248547
N-methyl-N-[(2-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 102603359
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 18090254
(E)-3-(4-acetamidophenyl)-N-[(2-bromophenyl)methyl]-N-methylprop-2-enamide
CID 38044413
(E)-3-(4-chlorophenyl)-N-(3-hydroxypropyl)-N-thiophen-2-ylsulfonylprop-2-enamide
CID 52822716
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
3-(4-chlorophenyl)-N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-N-methylprop-2-enamide
CID 57173697
2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
CID 138042034

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide (CID 155517897) is (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide is CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccsc1)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is SBYBJCFFBMYOBP-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23ClN2O4S2/c1-25(23(28)11-8-18-6-9-20(24)10-7-18)16-19-4-2-3-5-22(19)26(13-14-27)32(29,30)21-12-15-31-17-21/h2-12,15,17,27H,13-14,16H2,1H3/b11-8+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 491.03 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 155517897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).