2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone

C15H22N2O3S — CID 61066727

IUPAC2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
SMILESCS(=O)(=O)c1ccc(CNCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-21(19,20)14-7-5-13(6-8-14)11-16-12-15(18)17-9-3-2-4-10-17/h5-8,16H,2-4,9-12H2,1H3
InChIKeySSSHFLNHXCAEAL-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.19
Rot. Bonds5

About 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone

2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone (PubChem CID 61066727) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
PubChem CID61066727
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
SMILESCS(=O)(=O)c1ccc(CNCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-21(19,20)14-7-5-13(6-8-14)11-16-12-15(18)17-9-3-2-4-10-17/h5-8,16H,2-4,9-12H2,1H3
InChIKeySSSHFLNHXCAEAL-UHFFFAOYSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 60975399
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-[(4-methoxyphenyl)methylamino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 1429409
(Z)-3-methyl-4-[(4-methylsulfonylphenyl)methylamino]but-2-enoic acid
CID 103246016
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone (CID 61066727) is 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone is CS(=O)(=O)c1ccc(CNCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone?
The InChIKey is SSSHFLNHXCAEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-21(19,20)14-7-5-13(6-8-14)11-16-12-15(18)17-9-3-2-4-10-17/h5-8,16H,2-4,9-12H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone?
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone has a molecular weight of 310.42 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 61066727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).