2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline

C14H21NO3S — CID 62385978

IUPAC2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccccc1NCC1CCOCC1
InChIInChI=1S/C14H21NO3S/c1-2-19(16,17)14-6-4-3-5-13(14)15-11-12-7-9-18-10-8-12/h3-6,12,15H,2,7-11H2,1H3
InChIKeyTZEJNOIZRLVRQY-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.32
Rot. Bonds5

About 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline

2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 62385978) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
PubChem CID62385978
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccccc1NCC1CCOCC1
InChIInChI=1S/C14H21NO3S/c1-2-19(16,17)14-6-4-3-5-13(14)15-11-12-7-9-18-10-8-12/h3-6,12,15H,2,7-11H2,1H3
InChIKeyTZEJNOIZRLVRQY-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline (CID 62385978) is 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline is CCS(=O)(=O)c1ccccc1NCC1CCOCC1.
What is the InChIKey of 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is TZEJNOIZRLVRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-19(16,17)14-6-4-3-5-13(14)15-11-12-7-9-18-10-8-12/h3-6,12,15H,2,7-11H2,1H3.
What are the key properties of 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline?
2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 283.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62385978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).