3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide

C24H22ClN3O5S — CID 2392809

IUPAC3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
SMILESC/C(=C\Cc1ccc2c(c1)OCO2)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C24H22ClN3O5S/c1-16(9-10-17-11-12-22-23(13-17)33-15-32-22)26-27-24(29)18-5-4-6-19(14-18)34(30,31)28-21-8-3-2-7-20(21)25/h2-9,11-14,26,28H,10,15H2,1H3,(H,27,29)/b16-9+
InChIKeyKULZAALMCIBWDR-CXUHLZMHSA-N
MW499.98 g/mol
LogP4.25
Rot. Bonds8

About 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide

3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide (PubChem CID 2392809) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
PubChem CID2392809
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
SMILESC/C(=C\Cc1ccc2c(c1)OCO2)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C24H22ClN3O5S/c1-16(9-10-17-11-12-22-23(13-17)33-15-32-22)26-27-24(29)18-5-4-6-19(14-18)34(30,31)28-21-8-3-2-7-20(21)25/h2-9,11-14,26,28H,10,15H2,1H3,(H,27,29)/b16-9+
InChIKeyKULZAALMCIBWDR-CXUHLZMHSA-N
XLogP4.25
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 2325258
3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 24554700
3-[(butanoylamino)carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
CID 24540511
N-(2-chlorophenyl)-3-[(furan-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 24539137
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 26500687
N-butyl-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 18106251
N-(2-chlorophenyl)-3-[(N-methylanilino)carbamoyl]benzenesulfonamide
CID 9479518
3-[(2-chlorophenyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 109064248
3-[(2-chlorophenyl)sulfamoyl]-N-[[2-(methanesulfonamido)phenyl]methyl]benzamide
CID 55711291
3-[(2-chlorophenyl)sulfamoyl]-N-cyclopentylbenzamide
CID 9214750
3-[(2-chlorophenyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 43016560
3-[(2-chlorophenyl)sulfamoyl]-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzamide
CID 9060965

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide (CID 2392809) is 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide is C/C(=C\Cc1ccc2c(c1)OCO2)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
The InChIKey is KULZAALMCIBWDR-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-16(9-10-17-11-12-22-23(13-17)33-15-32-22)26-27-24(29)18-5-4-6-19(14-18)34(30,31)28-21-8-3-2-7-20(21)25/h2-9,11-14,26,28H,10,15H2,1H3,(H,27,29)/b16-9+.
What are the key properties of 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide?
3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 2392809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).