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

C21H18N2O5S — CID 1310421

IUPACN-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O5S/c1-2-15-7-3-5-9-19(15)22-21(24)18-8-4-6-10-20(18)29(27,28)17-13-11-16(12-14-17)23(25)26/h3-14H,2H2,1H3,(H,22,24)
InChIKeyVYFHSPAKSCATEK-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.24
Rot. Bonds6

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

N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide (PubChem CID 1310421) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide
PubChem CID1310421
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC NameN-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O5S/c1-2-15-7-3-5-9-19(15)22-21(24)18-8-4-6-10-20(18)29(27,28)17-13-11-16(12-14-17)23(25)26/h3-14H,2H2,1H3,(H,22,24)
InChIKeyVYFHSPAKSCATEK-UHFFFAOYSA-N
XLogP4.24
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
1-(2-ethylphenyl)-3-(2-hydroxy-4-nitrophenyl)urea
CID 21184795
2-ethylsulfonyl-N-(2-methoxy-5-nitrophenyl)benzamide
CID 7578693
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
2-(4-nitrophenyl)-N-(2-propylphenyl)acetamide
CID 31868499
2-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1310311
2-(4-nitrophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1310310

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide?
The IUPAC name of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide (CID 1310421) is N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide is CCc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide?
The InChIKey is VYFHSPAKSCATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-2-15-7-3-5-9-19(15)22-21(24)18-8-4-6-10-20(18)29(27,28)17-13-11-16(12-14-17)23(25)26/h3-14H,2H2,1H3,(H,22,24).
What are the key properties of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide?
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide has a molecular weight of 410.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 1310421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).