N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine

C15H23ClN2O2S — CID 80546648

IUPACN-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H23ClN2O2S/c1-3-17-11-13-6-8-18(9-7-13)21(19,20)15-5-4-12(2)10-14(15)16/h4-5,10,13,17H,3,6-9,11H2,1-2H3
InChIKeyXOZQMDKWYBVQKW-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.66
Rot. Bonds5

About N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine

N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine (PubChem CID 80546648) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
PubChem CID80546648
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC NameN-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H23ClN2O2S/c1-3-17-11-13-6-8-18(9-7-13)21(19,20)15-5-4-12(2)10-14(15)16/h4-5,10,13,17H,3,6-9,11H2,1-2H3
InChIKeyXOZQMDKWYBVQKW-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 32680976
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990512
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 51339666
(3R)-1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962659
N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990592
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
N-[[1-(2-bromo-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990532

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine (CID 80546648) is N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine is CCNCC1CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1.
What is the InChIKey of N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The InChIKey is XOZQMDKWYBVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-3-17-11-13-6-8-18(9-7-13)21(19,20)15-5-4-12(2)10-14(15)16/h4-5,10,13,17H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine has a molecular weight of 330.88 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 80546648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).