N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide

C24H21ClN2O5S — CID 2496817

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H21ClN2O5S/c1-2-12-27(21-9-4-3-8-20(21)25)33(29,30)19-7-5-6-18(14-19)24(28)26-15-17-10-11-22-23(13-17)32-16-31-22/h2-11,13-14H,1,12,15-16H2,(H,26,28)
InChIKeyZTSUSCGPSCNZAU-UHFFFAOYSA-N
MW484.96 g/mol
LogP4.38
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide (PubChem CID 2496817) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
PubChem CID2496817
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H21ClN2O5S/c1-2-12-27(21-9-4-3-8-20(21)25)33(29,30)19-7-5-6-18(14-19)24(28)26-15-17-10-11-22-23(13-17)32-16-31-22/h2-11,13-14H,1,12,15-16H2,(H,26,28)
InChIKeyZTSUSCGPSCNZAU-UHFFFAOYSA-N
XLogP4.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
CID 31529071
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
N-(3-butoxypropyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 43002903
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)benzamide
CID 55561000
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 55339846
N-(2-chlorophenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 30131964
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385972
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-(1-pyridin-4-ylethyl)benzamide
CID 112761323
methyl 5-[[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
CID 35836079
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 112844113
N-(2-chlorophenyl)-3-(3-methylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 86878865
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide (CID 2496817) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
The InChIKey is ZTSUSCGPSCNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-2-12-27(21-9-4-3-8-20(21)25)33(29,30)19-7-5-6-18(14-19)24(28)26-15-17-10-11-22-23(13-17)32-16-31-22/h2-11,13-14H,1,12,15-16H2,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide has a molecular weight of 484.96 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide is sourced from PubChem (CID 2496817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).