N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide

C22H16FN5O9S2 — CID 166475358

IUPACN-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide
SMILESO=C(N=S(=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(c1ccc(F)cc1)N1CCOC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16FN5O9S2/c23-16-3-9-19(10-4-16)38(26-13-14-37-22(26)30,24-21(29)15-1-5-17(6-2-15)27(31)32)25-39(35,36)20-11-7-18(8-12-20)28(33)34/h1-12H,13-14H2
InChIKeyKZFDMCVAWWZUEF-UHFFFAOYSA-N
MW577.53 g/mol
LogP4.12
Rot. Bonds7

About N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide

N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide (PubChem CID 166475358) has the molecular formula C22H16FN5O9S2 and a molecular weight of 577.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide
PubChem CID166475358
Molecular FormulaC22H16FN5O9S2
Molecular Weight577.53 g/mol
Exact Mass577.04
IUPAC NameN-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide
SMILESO=C(N=S(=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(c1ccc(F)cc1)N1CCOC1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16FN5O9S2/c23-16-3-9-19(10-4-16)38(26-13-14-37-22(26)30,24-21(29)15-1-5-17(6-2-15)27(31)32)25-39(35,36)20-11-7-18(8-12-20)28(33)34/h1-12H,13-14H2
InChIKeyKZFDMCVAWWZUEF-UHFFFAOYSA-N
XLogP4.12
TPSA191.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide 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

(4-Nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 46199254
4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
CID 142842404
(4-Nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,9-diazaspiro[4.6]undecan-9-yl]methanone
CID 145701527
(4-Nitrophenyl)-[4-(4-nitrophenyl)sulfanyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 145701572
(4-Nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne
CID 157397092
Docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
N-(2-methoxyethyl)-4-[(4-nitrophenyl)sulfonylamino]benzamide
CID 8456743
N-[4-(morpholine-4-carbonyl)phenyl]-4-nitrobenzenesulfonamide
CID 22773130
4-(Benzenesulfonyl)-8-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 44827514

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide?
The IUPAC name of N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide (CID 166475358) is N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide?
The canonical SMILES for N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide is O=C(N=S(=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)(c1ccc(F)cc1)N1CCOC1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide?
The InChIKey is KZFDMCVAWWZUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O9S2/c23-16-3-9-19(10-4-16)38(26-13-14-37-22(26)30,24-21(29)15-1-5-17(6-2-15)27(31)32)25-39(35,36)20-11-7-18(8-12-20)28(33)34/h1-12H,13-14H2.
What are the key properties of N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide?
N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide has a molecular weight of 577.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-λ6-sulfanylidene]-4-nitrobenzamide is sourced from PubChem (CID 166475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).