4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline

C15H18N2O3S — CID 81174676

IUPAC4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCc2ccccn2)c1
InChIInChI=1S/C15H18N2O3S/c1-2-20-13-6-7-14(16)15(11-13)21(18,19)10-8-12-5-3-4-9-17-12/h3-7,9,11H,2,8,10,16H2,1H3
InChIKeyITBGESIVRQHMQE-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.08
Rot. Bonds6

About 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline

4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline (PubChem CID 81174676) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
PubChem CID81174676
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
SMILESCCOc1ccc(N)c(S(=O)(=O)CCc2ccccn2)c1
InChIInChI=1S/C15H18N2O3S/c1-2-20-13-6-7-14(16)15(11-13)21(18,19)10-8-12-5-3-4-9-17-12/h3-7,9,11H,2,8,10,16H2,1H3
InChIKeyITBGESIVRQHMQE-UHFFFAOYSA-N
XLogP2.08
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.08
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

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CID 81175786
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673
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CID 107707390
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
4-ethoxy-2-(ethoxymethylsulfonyl)aniline
CID 81174679
4-(2-pyridin-2-ylethylsulfonyl)pyridin-3-amine
CID 62112810
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287
2-(2-amino-5-ethoxyphenyl)sulfonylacetamide
CID 81176156
4-ethoxy-2-[(5-methyl-3-pyridinyl)methylsulfonyl]aniline
CID 102879919
4-ethoxy-2-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
CID 81175150
2-methoxy-4-(2-pyridin-2-ylethoxy)aniline
CID 63678212
2-(2-amino-5-ethoxyphenyl)sulfonyl-N-ethylacetamide
CID 81175054

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline?
The IUPAC name of 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline (CID 81174676) is 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline?
The canonical SMILES for 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline is CCOc1ccc(N)c(S(=O)(=O)CCc2ccccn2)c1.
What is the InChIKey of 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline?
The InChIKey is ITBGESIVRQHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-20-13-6-7-14(16)15(11-13)21(18,19)10-8-12-5-3-4-9-17-12/h3-7,9,11H,2,8,10,16H2,1H3.
What are the key properties of 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline?
4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline has a molecular weight of 306.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline is sourced from PubChem (CID 81174676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).