5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide

C12H14FN3O3S — CID 107298197

IUPAC5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCC2CCSC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O3S/c13-9-4-11(16(18)19)8(3-10(9)14)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6,14H2,(H,15,17)
InChIKeyAOQMRWCQODFRPS-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.80
Rot. Bonds4

About 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide

5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107298197) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107298197
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
SMILESNc1cc(C(=O)NCC2CCSC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O3S/c13-9-4-11(16(18)19)8(3-10(9)14)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6,14H2,(H,15,17)
InChIKeyAOQMRWCQODFRPS-UHFFFAOYSA-N
XLogP1.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107295614
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
N-(cyclopentylmethyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62243387
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
4-(ethylamino)-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298199
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide (CID 107298197) is 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide is Nc1cc(C(=O)NCC2CCSC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is AOQMRWCQODFRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c13-9-4-11(16(18)19)8(3-10(9)14)12(17)15-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6,14H2,(H,15,17).
What are the key properties of 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide?
5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 299.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107298197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).