5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile

C14H19N3O3S — CID 61219773

IUPAC5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile
SMILESCCOC1CCN(S(=O)(=O)c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C14H19N3O3S/c1-2-20-13-5-7-17(8-6-13)21(18,19)14-4-3-12(16)9-11(14)10-15/h3-4,9,13H,2,5-8,16H2,1H3
InChIKeyBFJBVQZLURKIIT-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.33
Rot. Bonds4

About 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile

5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 61219773) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile
PubChem CID61219773
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile
SMILESCCOC1CCN(S(=O)(=O)c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C14H19N3O3S/c1-2-20-13-5-7-17(8-6-13)21(18,19)14-4-3-12(16)9-11(14)10-15/h3-4,9,13H,2,5-8,16H2,1H3
InChIKeyBFJBVQZLURKIIT-UHFFFAOYSA-N
XLogP1.33
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43255805
5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 64568412
5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
CID 61139712
4-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219591
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 115964792
5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 62918180
4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131
3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79885293
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
4-(4-ethoxypiperidin-1-yl)sulfonyl-1-methylpyrazol-3-amine
CID 61219951
5-chloro-3-(4-ethoxypiperidin-1-yl)sulfonyl-2-methylaniline
CID 114379262
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile (CID 61219773) is 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile is CCOC1CCN(S(=O)(=O)c2ccc(N)cc2C#N)CC1.
What is the InChIKey of 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is BFJBVQZLURKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-2-20-13-5-7-17(8-6-13)21(18,19)14-4-3-12(16)9-11(14)10-15/h3-4,9,13H,2,5-8,16H2,1H3.
What are the key properties of 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile?
5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 309.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 61219773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).