N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide

C21H17N3O6S — CID 1310106

IUPACN-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O6S/c1-14(25)22-15-10-12-16(13-11-15)23-21(26)17-6-2-4-8-19(17)31(29,30)20-9-5-3-7-18(20)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)
InChIKeyNZOPLCAQPLVWQZ-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.64
Rot. Bonds6

About N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide

N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide (PubChem CID 1310106) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide
PubChem CID1310106
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC NameN-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O6S/c1-14(25)22-15-10-12-16(13-11-15)23-21(26)17-6-2-4-8-19(17)31(29,30)20-9-5-3-7-18(20)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)
InChIKeyNZOPLCAQPLVWQZ-UHFFFAOYSA-N
XLogP3.64
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(methylsulfanyl)-N-(3-nitrophenyl)benzamide
CID 1254124
4-methyl-3-{[(4-methylphenyl)amino]sulfonyl}-N-(3-nitrophenyl)benzamide
CID 1243076
N-hydroxy-6-(6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848285
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269
4-Benzenesulfonyl-N-(4-benzoylamino-phenyl)-benzamide
CID 1144109
4-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)benzamide
CID 1243300
N-(2-chlorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1309962
N-(4-fluorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1310552
N-[2-(aminocarbonyl)phenyl]-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 2191770
3-({[4-(benzoylamino)phenyl]amino}sulfonyl)-4-methyl-N-(3-nitrophenyl)benzamide
CID 2250487
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
4-(dipropylsulfamoyl)-N-(4-nitrophenyl)benzamide
CID 122180172

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide (CID 1310106) is N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide is CC(=O)Nc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
The InChIKey is NZOPLCAQPLVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-14(25)22-15-10-12-16(13-11-15)23-21(26)17-6-2-4-8-19(17)31(29,30)20-9-5-3-7-18(20)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide?
N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide has a molecular weight of 439.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(2-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 1310106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).