3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

C24H23N3O7S — CID 24554700

IUPAC3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H23N3O7S/c1-32-20-8-3-2-7-19(20)27-35(30,31)18-6-4-5-17(14-18)24(29)26-25-23(28)12-10-16-9-11-21-22(13-16)34-15-33-21/h2-9,11,13-14,27H,10,12,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyOBJFGPCPHKTBKH-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.62
Rot. Bonds8

About 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 24554700) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID24554700
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H23N3O7S/c1-32-20-8-3-2-7-19(20)27-35(30,31)18-6-4-5-17(14-18)24(29)26-25-23(28)12-10-16-9-11-21-22(13-16)34-15-33-21/h2-9,11,13-14,27H,10,12,15H2,1H3,(H,25,28)(H,26,29)
InChIKeyOBJFGPCPHKTBKH-UHFFFAOYSA-N
XLogP2.62
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 55483987
3-[(furan-2-carbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2084798
3-[[[(E)-4-(1,3-benzodioxol-5-yl)but-2-en-2-yl]amino]carbamoyl]-N-(2-chlorophenyl)benzenesulfonamide
CID 2392809
3-[(cyclopropanecarbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2666822
N-(2-methoxyphenyl)-3-[(2-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 24622460
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
N-(2-methoxyphenyl)-3-[[(4-pyrrol-1-ylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24517530
N-benzyl-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 2329574
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26002119
N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4851184
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938
[(2S)-1-[2-[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]urea
CID 2520940

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 24554700) is 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)CCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is OBJFGPCPHKTBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-32-20-8-3-2-7-19(20)27-35(30,31)18-6-4-5-17(14-18)24(29)26-25-23(28)12-10-16-9-11-21-22(13-16)34-15-33-21/h2-9,11,13-14,27H,10,12,15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 497.53 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzodioxol-5-yl)propanoylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24554700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).