5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline

C15H23ClN2O2S — CID 114380157

IUPAC5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C15H23ClN2O2S/c1-3-13-7-5-4-6-8-18(13)21(19,20)15-10-12(16)9-14(17)11(15)2/h9-10,13H,3-8,17H2,1-2H3
InChIKeyUPUPJSKDYYTQAO-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.57
Rot. Bonds3

About 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline

5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline (PubChem CID 114380157) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline.

Molecular Properties

Compound Name5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
PubChem CID114380157
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C15H23ClN2O2S/c1-3-13-7-5-4-6-8-18(13)21(19,20)15-10-12(16)9-14(17)11(15)2/h9-10,13H,3-8,17H2,1-2H3
InChIKeyUPUPJSKDYYTQAO-UHFFFAOYSA-N
XLogP3.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.57
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-bromo-5-chloro-3-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 62955663
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-2-yl]methanol
CID 62955833
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
CID 104692858
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80646546
4-(2-ethylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 79588507
3-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882929
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
2-(2-ethylazepan-1-yl)sulfonyl-3-methylaniline
CID 104688760
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline?
The IUPAC name of 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline (CID 114380157) is 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline.
What is the SMILES notation for 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline?
The canonical SMILES for 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline is CCC1CCCCCN1S(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline?
The InChIKey is UPUPJSKDYYTQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-3-13-7-5-4-6-8-18(13)21(19,20)15-10-12(16)9-14(17)11(15)2/h9-10,13H,3-8,17H2,1-2H3.
What are the key properties of 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline?
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline has a molecular weight of 330.88 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline is sourced from PubChem (CID 114380157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).