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

C21H17N3O7S — CID 27648604

IUPACN-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O7S/c1-13-2-8-17(11-18(13)24(26)27)32(28,29)23-15-5-3-14(4-6-15)21(25)22-16-7-9-19-20(10-16)31-12-30-19/h2-11,23H,12H2,1H3,(H,22,25)
InChIKeyVOZFHMHKWGDLDI-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.69
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 27648604) has the molecular formula C21H17N3O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID27648604
Molecular FormulaC21H17N3O7S
Molecular Weight455.45 g/mol
Exact Mass455.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O7S/c1-13-2-8-17(11-18(13)24(26)27)32(28,29)23-15-5-3-14(4-6-15)21(25)22-16-7-9-19-20(10-16)31-12-30-19/h2-11,23H,12H2,1H3,(H,22,25)
InChIKeyVOZFHMHKWGDLDI-UHFFFAOYSA-N
XLogP3.69
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
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

4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 26537691
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55438292
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
N-(4-fluoro-2-methylphenyl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 26886321
N-(1,3-benzodioxol-5-yl)-4-(tert-butylsulfonylamino)benzamide
CID 20630879
N-(2,5-dimethylpyrazol-3-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 46412532
2-[[4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoyl]amino]benzamide
CID 55439570
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide (CID 27648604) is N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is VOZFHMHKWGDLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O7S/c1-13-2-8-17(11-18(13)24(26)27)32(28,29)23-15-5-3-14(4-6-15)21(25)22-16-7-9-19-20(10-16)31-12-30-19/h2-11,23H,12H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 455.45 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 27648604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).