3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline

C15H24N2O3S — CID 104688731

IUPAC3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(N)ccc1OC
InChIInChI=1S/C15H24N2O3S/c1-3-13-7-5-4-6-10-17(13)21(18,19)15-11-12(16)8-9-14(15)20-2/h8-9,11,13H,3-7,10,16H2,1-2H3
InChIKeyWVAWJVHWISPABU-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.62
Rot. Bonds4

About 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline

3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline (PubChem CID 104688731) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline.

Molecular Properties

Compound Name3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
PubChem CID104688731
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(N)ccc1OC
InChIInChI=1S/C15H24N2O3S/c1-3-13-7-5-4-6-10-17(13)21(18,19)15-11-12(16)8-9-14(15)20-2/h8-9,11,13H,3-7,10,16H2,1-2H3
InChIKeyWVAWJVHWISPABU-UHFFFAOYSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83053094
[(2S)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212367
2-[[3-(2-ethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 50769270
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80646546
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
4-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
[2-(2-ethylazepan-1-yl)sulfonylphenyl]methanamine
CID 104689604
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline?
The IUPAC name of 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline (CID 104688731) is 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline.
What is the SMILES notation for 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline?
The canonical SMILES for 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline is CCC1CCCCCN1S(=O)(=O)c1cc(N)ccc1OC.
What is the InChIKey of 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline?
The InChIKey is WVAWJVHWISPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-13-7-5-4-6-10-17(13)21(18,19)15-11-12(16)8-9-14(15)20-2/h8-9,11,13H,3-7,10,16H2,1-2H3.
What are the key properties of 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline?
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline has a molecular weight of 312.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline is sourced from PubChem (CID 104688731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).