N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine

C15H22ClNO3S — CID 104589883

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCC1CCCCO1
InChIInChI=1S/C15H22ClNO3S/c1-21(18,19)15-7-4-6-14(16)13(15)11-17-9-8-12-5-2-3-10-20-12/h4,6-7,12,17H,2-3,5,8-11H2,1H3
InChIKeyIJVXWSOFOYZQJJ-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.79
Rot. Bonds6

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 104589883) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID104589883
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCC1CCCCO1
InChIInChI=1S/C15H22ClNO3S/c1-21(18,19)15-7-4-6-14(16)13(15)11-17-9-8-12-5-2-3-10-20-12/h4,6-7,12,17H,2-3,5,8-11H2,1H3
InChIKeyIJVXWSOFOYZQJJ-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115634821
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-morpholin-4-ylethanamine
CID 83169171
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
CID 83167961
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 104589757
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
2-chloro-6-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 112554056
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine (CID 104589883) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine is CS(=O)(=O)c1cccc(Cl)c1CNCCC1CCCCO1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is IJVXWSOFOYZQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-21(18,19)15-7-4-6-14(16)13(15)11-17-9-8-12-5-2-3-10-20-12/h4,6-7,12,17H,2-3,5,8-11H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 331.87 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 104589883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).