4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline

C14H21FN2O2S — CID 104688737

IUPAC4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C14H21FN2O2S/c1-2-11-6-4-3-5-9-17(11)20(18,19)12-7-8-14(16)13(15)10-12/h7-8,10-11H,2-6,9,16H2,1H3
InChIKeyQIDHFDLTTCWCHU-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.75
Rot. Bonds3

About 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline

4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline (PubChem CID 104688737) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
PubChem CID104688737
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C14H21FN2O2S/c1-2-11-6-4-3-5-9-17(11)20(18,19)12-7-8-14(16)13(15)10-12/h7-8,10-11H,2-6,9,16H2,1H3
InChIKeyQIDHFDLTTCWCHU-UHFFFAOYSA-N
XLogP2.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
2-fluoro-4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 82844266
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
CID 116636614
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562
5-[(2R)-2-ethylpiperidin-1-yl]sulfonylisoindole-1,3-dione
CID 100820359
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
[1-(3-amino-4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 115328812

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline?
The IUPAC name of 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline (CID 104688737) is 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline?
The canonical SMILES for 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline is CCC1CCCCCN1S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline?
The InChIKey is QIDHFDLTTCWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-2-11-6-4-3-5-9-17(11)20(18,19)12-7-8-14(16)13(15)10-12/h7-8,10-11H,2-6,9,16H2,1H3.
What are the key properties of 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline?
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline has a molecular weight of 300.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline is sourced from PubChem (CID 104688737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).