3-(azepan-1-ylsulfonyl)-4-ethylaniline

C14H22N2O2S — CID 43255737

IUPAC3-(azepan-1-ylsulfonyl)-4-ethylaniline
SMILESCCc1ccc(N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H22N2O2S/c1-2-12-7-8-13(15)11-14(12)19(17,18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,15H2,1H3
InChIKeyXVLMVYLSTGRBKB-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.40
Rot. Bonds3

About 3-(azepan-1-ylsulfonyl)-4-ethylaniline

3-(azepan-1-ylsulfonyl)-4-ethylaniline (PubChem CID 43255737) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-ethylaniline.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-ethylaniline
PubChem CID43255737
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-(azepan-1-ylsulfonyl)-4-ethylaniline
SMILESCCc1ccc(N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C14H22N2O2S/c1-2-12-7-8-13(15)11-14(12)19(17,18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,15H2,1H3
InChIKeyXVLMVYLSTGRBKB-UHFFFAOYSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.40
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

4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505048
[1-(5-amino-2-ethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 43256754
4-ethyl-3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407862
4-ethyl-3-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773841
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
5-amino-N-cyclooctyl-2-ethylbenzenesulfonamide
CID 43256436
4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 50763960
1-(5-ethyl-2-fluorophenyl)sulfonylpiperidine
CID 71106524
3-(2,5-dimethylmorpholin-4-yl)sulfonyl-4-ethylaniline
CID 43544290
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
5-amino-N,N,2-triethylbenzenesulfonamide
CID 43255626
4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-ethylaniline?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-ethylaniline (CID 43255737) is 3-(azepan-1-ylsulfonyl)-4-ethylaniline.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-ethylaniline?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-ethylaniline is CCc1ccc(N)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-ethylaniline?
The InChIKey is XVLMVYLSTGRBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-2-12-7-8-13(15)11-14(12)19(17,18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,15H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-ethylaniline?
3-(azepan-1-ylsulfonyl)-4-ethylaniline has a molecular weight of 282.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-ethylaniline is sourced from PubChem (CID 43255737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).