N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline

C13H17NO2S — CID 91636349

IUPACN-cyclopent-3-en-1-yl-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NC1CC=CC1
InChIInChI=1S/C13H17NO2S/c1-2-17(15,16)13-10-6-5-9-12(13)14-11-7-3-4-8-11/h3-6,9-11,14H,2,7-8H2,1H3
InChIKeyGWEUVKFCLWOQPU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.61
Rot. Bonds4

About N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline

N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline (PubChem CID 91636349) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-cyclopent-3-en-1-yl-2-ethylsulfonylaniline
PubChem CID91636349
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-cyclopent-3-en-1-yl-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NC1CC=CC1
InChIInChI=1S/C13H17NO2S/c1-2-17(15,16)13-10-6-5-9-12(13)14-11-7-3-4-8-11/h3-6,9-11,14H,2,7-8H2,1H3
InChIKeyGWEUVKFCLWOQPU-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline?
The IUPAC name of N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline (CID 91636349) is N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline.
What is the SMILES notation for N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline?
The canonical SMILES for N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NC1CC=CC1.
What is the InChIKey of N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline?
The InChIKey is GWEUVKFCLWOQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-17(15,16)13-10-6-5-9-12(13)14-11-7-3-4-8-11/h3-6,9-11,14H,2,7-8H2,1H3.
What are the key properties of N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline?
N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline has a molecular weight of 251.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopent-3-en-1-yl-2-ethylsulfonylaniline is sourced from PubChem (CID 91636349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).