2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide

C20H16FN3O3S — CID 78832215

IUPAC2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCN(Cc1cccnc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C20H16FN3O3S/c1-23(13-14-5-4-10-22-12-14)20(25)16-11-15(24(26)27)8-9-18(16)28-19-7-3-2-6-17(19)21/h2-12H,13H2,1H3
InChIKeyPGWWSIZVPIFXOX-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.55
Rot. Bonds6

About 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide

2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 78832215) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID78832215
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCN(Cc1cccnc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C20H16FN3O3S/c1-23(13-14-5-4-10-22-12-14)20(25)16-11-15(24(26)27)8-9-18(16)28-19-7-3-2-6-17(19)21/h2-12H,13H2,1H3
InChIKeyPGWWSIZVPIFXOX-UHFFFAOYSA-N
XLogP4.55
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
5-fluoro-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 60876600
N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 86911962
3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 113240917
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43401146
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
CID 35352142
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
2-amino-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 63109669
2-iodo-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 47097163
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
2-hydrazinyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62243618

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 78832215) is 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide is CN(Cc1cccnc1)C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is PGWWSIZVPIFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-23(13-14-5-4-10-22-12-14)20(25)16-11-15(24(26)27)8-9-18(16)28-19-7-3-2-6-17(19)21/h2-12H,13H2,1H3.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide?
2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 397.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 78832215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).