N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine

C15H23ClN2O2S — CID 83168945

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCN1CCCCC1
InChIInChI=1S/C15H23ClN2O2S/c1-21(19,20)15-7-5-6-14(16)13(15)12-17-8-11-18-9-3-2-4-10-18/h5-7,17H,2-4,8-12H2,1H3
InChIKeyXRPLHVFKQDMVEL-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.32
Rot. Bonds6

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine (PubChem CID 83168945) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
PubChem CID83168945
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCN1CCCCC1
InChIInChI=1S/C15H23ClN2O2S/c1-21(19,20)15-7-5-6-14(16)13(15)12-17-8-11-18-9-3-2-4-10-18/h5-7,17H,2-4,8-12H2,1H3
InChIKeyXRPLHVFKQDMVEL-UHFFFAOYSA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine (CID 83168945) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine is CS(=O)(=O)c1cccc(Cl)c1CNCCN1CCCCC1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine?
The InChIKey is XRPLHVFKQDMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-21(19,20)15-7-5-6-14(16)13(15)12-17-8-11-18-9-3-2-4-10-18/h5-7,17H,2-4,8-12H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine has a molecular weight of 330.88 g/mol, XLogP of 2.32, 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-piperidin-1-ylethanamine is sourced from PubChem (CID 83168945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).