N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide

C24H23N3O7S — CID 55438292

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O7S/c1-3-26(14-17-5-11-22-23(12-17)34-15-33-22)24(28)18-6-8-19(9-7-18)25-35(31,32)20-10-4-16(2)21(13-20)27(29)30/h4-13,25H,3,14-15H2,1-2H3
InChIKeyIAEVGRZZYZVEHJ-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.10
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 55438292) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID55438292
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O7S/c1-3-26(14-17-5-11-22-23(12-17)34-15-33-22)24(28)18-6-8-19(9-7-18)25-35(31,32)20-10-4-16(2)21(13-20)27(29)30/h4-13,25H,3,14-15H2,1-2H3
InChIKeyIAEVGRZZYZVEHJ-UHFFFAOYSA-N
XLogP4.10
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 46653296
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55438165
N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 27648604
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-5-(methylsulfamoyl)benzamide
CID 55464922
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4660130
4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-N,N-diethylbenzamide
CID 51177921
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55408015
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide (CID 55438292) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is IAEVGRZZYZVEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-3-26(14-17-5-11-22-23(12-17)34-15-33-22)24(28)18-6-8-19(9-7-18)25-35(31,32)20-10-4-16(2)21(13-20)27(29)30/h4-13,25H,3,14-15H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 497.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 55438292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).