(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide

C21H24N2O4S — CID 86953157

IUPAC(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-4-7-16-22-21(24)15-12-17-10-13-18(14-11-17)28(25,26)23-19-8-5-6-9-20(19)27-2/h3-6,8-15,23H,7,16H2,1-2H3,(H,22,24)/b4-3+,15-12+
InChIKeyRXEVLKHABDMVKU-IMEOUHKUSA-N
MW400.50 g/mol
LogP3.59
Rot. Bonds9

About (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide

(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide (PubChem CID 86953157) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide
PubChem CID86953157
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C21H24N2O4S/c1-3-4-7-16-22-21(24)15-12-17-10-13-18(14-11-17)28(25,26)23-19-8-5-6-9-20(19)27-2/h3-6,8-15,23H,7,16H2,1-2H3,(H,22,24)/b4-3+,15-12+
InChIKeyRXEVLKHABDMVKU-IMEOUHKUSA-N
XLogP3.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]-N-propylpropanamide
CID 46520814
(E)-N-(5-fluoro-2-methylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26696619
(E)-N-(4-fluoro-2-methylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26886402
4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 9314898
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-ethylprop-2-enamide
CID 26637949
4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 26532556
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 26796001
3-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4105329
N-(2-methoxyphenyl)-4-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]benzenesulfonamide
CID 26877492
methyl N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 678083
propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate
CID 56551023

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide (CID 86953157) is (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide is C/C=C/CCNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide?
The InChIKey is RXEVLKHABDMVKU-IMEOUHKUSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-4-7-16-22-21(24)15-12-17-10-13-18(14-11-17)28(25,26)23-19-8-5-6-9-20(19)27-2/h3-6,8-15,23H,7,16H2,1-2H3,(H,22,24)/b4-3+,15-12+.
What are the key properties of (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide?
(E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide has a molecular weight of 400.50 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]-N-[(E)-pent-3-enyl]prop-2-enamide is sourced from PubChem (CID 86953157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).