3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide

C21H18N4O6S2 — CID 18905095

IUPAC3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C21H18N4O6S2/c22-33(30,31)19-9-7-15(8-10-19)23-20(26)13-32-18-6-2-4-16(12-18)24-21(27)14-3-1-5-17(11-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)(H2,22,30,31)
InChIKeyTWIKYFYHLMAKLC-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.23
Rot. Bonds8

About 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide

3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide (PubChem CID 18905095) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
PubChem CID18905095
Molecular FormulaC21H18N4O6S2
Molecular Weight486.53 g/mol
Exact Mass486.07
IUPAC Name3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C21H18N4O6S2/c22-33(30,31)19-9-7-15(8-10-19)23-20(26)13-32-18-6-2-4-16(12-18)24-21(27)14-3-1-5-17(11-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)(H2,22,30,31)
InChIKeyTWIKYFYHLMAKLC-UHFFFAOYSA-N
XLogP3.23
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.23
H-Bond Donors ≤ 53
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'}

Analyze 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(1H-indol-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298489
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
2-(4-nitrophenyl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 4593253
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
8-[[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897403
3-nitro-N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]benzamide
CID 19299652
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide (CID 18905095) is 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide is NS(=O)(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
The InChIKey is TWIKYFYHLMAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S2/c22-33(30,31)19-9-7-15(8-10-19)23-20(26)13-32-18-6-2-4-16(12-18)24-21(27)14-3-1-5-17(11-14)25(28)29/h1-12H,13H2,(H,23,26)(H,24,27)(H2,22,30,31).
What are the key properties of 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide?
3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide has a molecular weight of 486.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18905095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).