N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide

C22H20N4O6S — CID 55346094

IUPACN-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C22H20N4O6S/c1-15-5-11-20(12-6-15)33(31,32)25-18-9-7-17(8-10-18)24-21(27)14-23-22(28)16-3-2-4-19(13-16)26(29)30/h2-13,25H,14H2,1H3,(H,23,28)(H,24,27)
InChIKeyHZMCWQKHUGVSMA-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.07
Rot. Bonds8

About N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55346094) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID55346094
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC NameN-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C22H20N4O6S/c1-15-5-11-20(12-6-15)33(31,32)25-18-9-7-17(8-10-18)24-21(27)14-23-22(28)16-3-2-4-19(13-16)26(29)30/h2-13,25H,14H2,1H3,(H,23,28)(H,24,27)
InChIKeyHZMCWQKHUGVSMA-UHFFFAOYSA-N
XLogP3.07
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
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

N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4628963
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
3-nitro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26591854
3-chloro-N-[2-[4-(methylsulfamoyl)anilino]-2-oxoethyl]benzamide
CID 9219617
N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-nitrobenzamide
CID 4546523
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
5-methyl-N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]thiophene-2-carboxamide
CID 55346126
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide (CID 55346094) is N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HZMCWQKHUGVSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-15-5-11-20(12-6-15)33(31,32)25-18-9-7-17(8-10-18)24-21(27)14-23-22(28)16-3-2-4-19(13-16)26(29)30/h2-13,25H,14H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 468.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55346094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).