2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide

C24H20FN3O5S — CID 42396738

IUPAC2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)ccc1N1CCCC1=O
InChIInChI=1S/C24H20FN3O5S/c1-33-20-13-15(8-10-19(20)27-12-4-7-23(27)29)26-24(30)17-14-16(28(31)32)9-11-21(17)34-22-6-3-2-5-18(22)25/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,26,30)
InChIKeyQTOYSUFNYCXXGW-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.27
Rot. Bonds7

About 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide

2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide (PubChem CID 42396738) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide
PubChem CID42396738
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide
SMILESCOc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)ccc1N1CCCC1=O
InChIInChI=1S/C24H20FN3O5S/c1-33-20-13-15(8-10-19(20)27-12-4-7-23(27)29)26-24(30)17-14-16(28(31)32)9-11-21(17)34-22-6-3-2-5-18(22)25/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,26,30)
InChIKeyQTOYSUFNYCXXGW-UHFFFAOYSA-N
XLogP5.27
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
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-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitro-2-phenoxybenzamide
CID 55758189
2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42392974
2,6-difluoro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686672
N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 7687475
2-chloro-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7687142
methyl 2-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 7686676
2-chloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686645
5-fluoro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-methylbenzamide
CID 29325483
2,4-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686691
2,4-dimethoxy-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686728
N-(3,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 17428588
2-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7686600

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide (CID 42396738) is 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide is COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)ccc1N1CCCC1=O.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide?
The InChIKey is QTOYSUFNYCXXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-33-20-13-15(8-10-19(20)27-12-4-7-23(27)29)26-24(30)17-14-16(28(31)32)9-11-21(17)34-22-6-3-2-5-18(22)25/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,26,30).
What are the key properties of 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide?
2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide has a molecular weight of 481.51 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 42396738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).