3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide

C22H17ClN2O5S — CID 3543061

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C22H17ClN2O5S/c23-18-3-1-2-4-19(18)25-31(27,28)17-9-7-16(8-10-17)24-22(26)12-6-15-5-11-20-21(13-15)30-14-29-20/h1-13,25H,14H2,(H,24,26)
InChIKeyFFUPDOOAWJGGTB-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.52
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 3543061) has the molecular formula C22H17ClN2O5S and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID3543061
Molecular FormulaC22H17ClN2O5S
Molecular Weight456.91 g/mol
Exact Mass456.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C22H17ClN2O5S/c23-18-3-1-2-4-19(18)25-31(27,28)17-9-7-16(8-10-17)24-22(26)12-6-15-5-11-20-21(13-15)30-14-29-20/h1-13,25H,14H2,(H,24,26)
InChIKeyFFUPDOOAWJGGTB-UHFFFAOYSA-N
XLogP4.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.52
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-(3-hydroxyphenyl)prop-2-enamide
CID 78783289
5-[3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enoylamino]benzene-1,3-dicarboxamide
CID 4843804
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 2325258
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-chloro-5-nitrophenyl)prop-2-enamide
CID 873639
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-ethylprop-2-enamide
CID 26637949

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide (CID 3543061) is 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is FFUPDOOAWJGGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5S/c23-18-3-1-2-4-19(18)25-31(27,28)17-9-7-16(8-10-17)24-22(26)12-6-15-5-11-20-21(13-15)30-14-29-20/h1-13,25H,14H2,(H,24,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 456.91 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 3543061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).