propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate

C20H21ClN2O5S — CID 56551023

IUPACpropan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-14(2)28-20(25)13-22-19(24)12-9-15-7-10-16(11-8-15)29(26,27)23-18-6-4-3-5-17(18)21/h3-12,14,23H,13H2,1-2H3,(H,22,24)/b12-9+
InChIKeyJJCSFJFOUCZUGW-FMIVXFBMSA-N
MW436.92 g/mol
LogP3.22
Rot. Bonds8

About propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate

propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate (PubChem CID 56551023) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate
PubChem CID56551023
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Namepropan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-14(2)28-20(25)13-22-19(24)12-9-15-7-10-16(11-8-15)29(26,27)23-18-6-4-3-5-17(18)21/h3-12,14,23H,13H2,1-2H3,(H,22,24)/b12-9+
InChIKeyJJCSFJFOUCZUGW-FMIVXFBMSA-N
XLogP3.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)sulfamoyl]phenyl]-N-ethylprop-2-enamide
CID 26637949
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]prop-2-enamide
CID 55963826
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 26591216
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 26796001
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55553986
(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
propan-2-yl 2-[[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]acetate
CID 56546673
propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 56551270
N-(2-chlorophenyl)-4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzenesulfonamide
CID 42992234
(E)-N-butyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78856037
propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47123996

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate (CID 56551023) is propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate is CC(C)OC(=O)CNC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate?
The InChIKey is JJCSFJFOUCZUGW-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-14(2)28-20(25)13-22-19(24)12-9-15-7-10-16(11-8-15)29(26,27)23-18-6-4-3-5-17(18)21/h3-12,14,23H,13H2,1-2H3,(H,22,24)/b12-9+.
What are the key properties of propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate?
propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate has a molecular weight of 436.92 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 56551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).