(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide

C21H25ClN2O4S — CID 78856037

IUPAC(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESCCCCN(CCO)C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-2-3-14-24(15-16-25)21(26)13-10-17-8-11-18(12-9-17)29(27,28)23-20-7-5-4-6-19(20)22/h4-13,23,25H,2-3,14-16H2,1H3/b13-10+
InChIKeyQMTTZIUGHVLEAX-JLHYYAGUSA-N
MW436.96 g/mol
LogP3.78
Rot. Bonds10

About (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide

(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 78856037) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID78856037
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESCCCCN(CCO)C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-2-3-14-24(15-16-25)21(26)13-10-17-8-11-18(12-9-17)29(27,28)23-20-7-5-4-6-19(20)22/h4-13,23,25H,2-3,14-16H2,1H3/b13-10+
InChIKeyQMTTZIUGHVLEAX-JLHYYAGUSA-N
XLogP3.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.78
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)sulfamoyl]phenyl]-N-ethylprop-2-enamide
CID 26637949
(E)-N,N-dibutyl-3-(2,6-dichlorophenyl)prop-2-enamide
CID 6076120
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55553986
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 31970765
N-(2-chlorophenyl)-4-[(E)-3-oxo-3-(1-oxo-1,4-thiazinan-4-yl)prop-1-enyl]benzenesulfonamide
CID 56571495
propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate
CID 56551023
N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 42992234
3-(2,6-dichlorophenyl)-N,N-dihexylprop-2-enamide
CID 4626458
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 26591216
(E)-N,N-dibutyl-3-(4-tert-butylphenyl)prop-2-enamide
CID 6163313
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783289
5-[3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoylamino]benzene-1,3-dicarboxamide
CID 4843804

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide (CID 78856037) is (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide is CCCCN(CCO)C(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is QMTTZIUGHVLEAX-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-2-3-14-24(15-16-25)21(26)13-10-17-8-11-18(12-9-17)29(27,28)23-20-7-5-4-6-19(20)22/h4-13,23,25H,2-3,14-16H2,1H3/b13-10+.
What are the key properties of (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide?
(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 436.96 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 78856037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).