5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide

C15H13FN2O4S — CID 96515517

IUPAC5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
SMILESO=C(NCC[S@@](=O)c1ccccc1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN2O4S/c16-11-6-7-14(18(20)21)13(10-11)15(19)17-8-9-23(22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,17,19)/t23-/m1/s1
InChIKeyVEYIHRICAAVNKG-HSZRJFAPSA-N
MW336.34 g/mol
LogP2.27
Rot. Bonds6

About 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide

5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide (PubChem CID 96515517) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
PubChem CID96515517
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
SMILESO=C(NCC[S@@](=O)c1ccccc1)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN2O4S/c16-11-6-7-14(18(20)21)13(10-11)15(19)17-8-9-23(22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,17,19)/t23-/m1/s1
InChIKeyVEYIHRICAAVNKG-HSZRJFAPSA-N
XLogP2.27
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
CID 96515513
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
4-fluoro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 99773991
5-fluoro-N-[(2-hydroxyphenyl)methyl]-2-nitrobenzamide
CID 115735454
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
5-fluoro-2-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 60913756

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide?
The IUPAC name of 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide (CID 96515517) is 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide.
What is the SMILES notation for 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide?
The canonical SMILES for 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide is O=C(NCC[S@@](=O)c1ccccc1)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide?
The InChIKey is VEYIHRICAAVNKG-HSZRJFAPSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c16-11-6-7-14(18(20)21)13(10-11)15(19)17-8-9-23(22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,17,19)/t23-/m1/s1.
What are the key properties of 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide?
5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide has a molecular weight of 336.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide is sourced from PubChem (CID 96515517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).