2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline

C15H18N2O2S — CID 93096842

IUPAC2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline
SMILESCCS(=O)(=O)c1ccccc1N[C@H](C)c1ccncc1
InChIInChI=1S/C15H18N2O2S/c1-3-20(18,19)15-7-5-4-6-14(15)17-12(2)13-8-10-16-11-9-13/h4-12,17H,3H2,1-2H3/t12-/m1/s1
InChIKeyXOQFVTWRHJKGTK-GFCCVEGCSA-N
MW290.39 g/mol
LogP3.05
Rot. Bonds5

About 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline

2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline (PubChem CID 93096842) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline
PubChem CID93096842
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline
SMILESCCS(=O)(=O)c1ccccc1N[C@H](C)c1ccncc1
InChIInChI=1S/C15H18N2O2S/c1-3-20(18,19)15-7-5-4-6-14(15)17-12(2)13-8-10-16-11-9-13/h4-12,17H,3H2,1-2H3/t12-/m1/s1
InChIKeyXOQFVTWRHJKGTK-GFCCVEGCSA-N
XLogP3.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43687389
N-[1-(5-bromothiophen-2-yl)ethyl]-2-ethylsulfonylaniline
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2-chloro-N-(1-pyridin-4-ylethyl)aniline
CID 43194712
2-(2-ethylsulfonylanilino)-N-methylpropanamide
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2-[(dimethylamino)methyl]-N-(1-pyridin-4-ylethyl)aniline
CID 43750176
2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 43524170
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461
2-ethylsulfonyl-N-(1-pyrrolidin-1-ylpropan-2-yl)aniline
CID 61474408
2-chloro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
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CID 54913636

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline (CID 93096842) is 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline is CCS(=O)(=O)c1ccccc1N[C@H](C)c1ccncc1.
What is the InChIKey of 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline?
The InChIKey is XOQFVTWRHJKGTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-20(18,19)15-7-5-4-6-14(15)17-12(2)13-8-10-16-11-9-13/h4-12,17H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline?
2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline has a molecular weight of 290.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]aniline is sourced from PubChem (CID 93096842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).