2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine

C14H20ClNO3S — CID 114792062

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine
SMILESCNC(CS(=O)(=O)Cc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C14H20ClNO3S/c1-16-14(12-6-7-19-8-12)10-20(17,18)9-11-2-4-13(15)5-3-11/h2-5,12,14,16H,6-10H2,1H3
InChIKeyKKTLWHLXNCKZJY-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.88
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine

2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine (PubChem CID 114792062) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine
PubChem CID114792062
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine
SMILESCNC(CS(=O)(=O)Cc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C14H20ClNO3S/c1-16-14(12-6-7-19-8-12)10-20(17,18)9-11-2-4-13(15)5-3-11/h2-5,12,14,16H,6-10H2,1H3
InChIKeyKKTLWHLXNCKZJY-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine (CID 114792062) is 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine is CNC(CS(=O)(=O)Cc1ccc(Cl)cc1)C1CCOC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine?
The InChIKey is KKTLWHLXNCKZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-16-14(12-6-7-19-8-12)10-20(17,18)9-11-2-4-13(15)5-3-11/h2-5,12,14,16H,6-10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine?
2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine has a molecular weight of 317.84 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-N-methyl-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 114792062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).