4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide

C11H13FN2O4S — CID 114083623

IUPAC4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=[N+]([O-])c1cc(F)cc(N2CCCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H13FN2O4S/c12-9-6-10(8-11(7-9)14(15)16)13-2-1-4-19(17,18)5-3-13/h6-8H,1-5H2
InChIKeyLDNJHAPPFNOXIG-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.36
Rot. Bonds2

About 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide

4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 114083623) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID114083623
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Name4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=[N+]([O-])c1cc(F)cc(N2CCCS(=O)(=O)CC2)c1
InChIInChI=1S/C11H13FN2O4S/c12-9-6-10(8-11(7-9)14(15)16)13-2-1-4-19(17,18)5-3-13/h6-8H,1-5H2
InChIKeyLDNJHAPPFNOXIG-UHFFFAOYSA-N
XLogP1.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.36
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'}

Analyze 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide 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

1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
(3R)-1-(3-fluoro-5-nitrophenyl)piperidin-3-amine
CID 102986457
4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314555
4-(3-fluoro-5-nitrophenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 80751905
3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
CID 80810846
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 107335736
1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide (CID 114083623) is 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide is O=[N+]([O-])c1cc(F)cc(N2CCCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is LDNJHAPPFNOXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c12-9-6-10(8-11(7-9)14(15)16)13-2-1-4-19(17,18)5-3-13/h6-8H,1-5H2.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide?
4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 288.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 114083623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).