N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C23H21N3O8S — CID 2899891

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O8S/c1-15-3-9-19(12-20(15)26(28)29)35(30,31)25(17-5-7-18(32-2)8-6-17)13-23(27)24-16-4-10-21-22(11-16)34-14-33-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyXJUVUINFJJHMBM-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.47
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 2899891) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID2899891
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O8S/c1-15-3-9-19(12-20(15)26(28)29)35(30,31)25(17-5-7-18(32-2)8-6-17)13-23(27)24-16-4-10-21-22(11-16)34-14-33-21/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyXJUVUINFJJHMBM-UHFFFAOYSA-N
XLogP3.47
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2890634
N-(4-cyclopentyloxyphenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896585
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46778322
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 100575494
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551860
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000004
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 98183455
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 2899891) is N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is XJUVUINFJJHMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-15-3-9-19(12-20(15)26(28)29)35(30,31)25(17-5-7-18(32-2)8-6-17)13-23(27)24-16-4-10-21-22(11-16)34-14-33-21/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 499.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2899891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).