4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C17H17N3O6S2 — CID 55613668

IUPAC4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6S2/c1-2-28(25,26)15-6-4-3-5-12(15)19-16(21)10-27-14-8-7-11(17(18)22)9-13(14)20(23)24/h3-9H,2,10H2,1H3,(H2,18,22)(H,19,21)
InChIKeyHLXQHJMRHHQBCV-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.22
Rot. Bonds8

About 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 55613668) has the molecular formula C17H17N3O6S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID55613668
Molecular FormulaC17H17N3O6S2
Molecular Weight423.47 g/mol
Exact Mass423.06
IUPAC Name4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6S2/c1-2-28(25,26)15-6-4-3-5-12(15)19-16(21)10-27-14-8-7-11(17(18)22)9-13(14)20(23)24/h3-9H,2,10H2,1H3,(H2,18,22)(H,19,21)
InChIKeyHLXQHJMRHHQBCV-UHFFFAOYSA-N
XLogP2.22
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.22
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-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
CID 42996357
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-[2-[4-[2-(methylamino)-2-oxoethyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059907
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31030423
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 55613668) is 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is CCS(=O)(=O)c1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is HLXQHJMRHHQBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S2/c1-2-28(25,26)15-6-4-3-5-12(15)19-16(21)10-27-14-8-7-11(17(18)22)9-13(14)20(23)24/h3-9H,2,10H2,1H3,(H2,18,22)(H,19,21).
What are the key properties of 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 423.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 55613668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).