N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine

C16H25NO3S — CID 64675879

IUPACN-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine
SMILESCCNC(CS(=O)(=O)C1CCOCC1)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-17-16(14-6-4-13(2)5-7-14)12-21(18,19)15-8-10-20-11-9-15/h4-7,15-17H,3,8-12H2,1-2H3
InChIKeyHUORXLQBCOTQGJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.24
Rot. Bonds6

About N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine

N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine (PubChem CID 64675879) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine
PubChem CID64675879
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine
SMILESCCNC(CS(=O)(=O)C1CCOCC1)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-3-17-16(14-6-4-13(2)5-7-14)12-21(18,19)15-8-10-20-11-9-15/h4-7,15-17H,3,8-12H2,1-2H3
InChIKeyHUORXLQBCOTQGJ-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine?
The IUPAC name of N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine (CID 64675879) is N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine.
What is the SMILES notation for N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine?
The canonical SMILES for N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine is CCNC(CS(=O)(=O)C1CCOCC1)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine?
The InChIKey is HUORXLQBCOTQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-17-16(14-6-4-13(2)5-7-14)12-21(18,19)15-8-10-20-11-9-15/h4-7,15-17H,3,8-12H2,1-2H3.
What are the key properties of N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine?
N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine has a molecular weight of 311.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine is sourced from PubChem (CID 64675879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).