2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C21H26N2O3S — CID 110824134

IUPAC2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCc1ccc(CNCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-17-5-7-18(8-6-17)15-22-16-21(24)19-9-11-20(12-10-19)27(25,26)23-13-3-2-4-14-23/h5-12,22H,2-4,13-16H2,1H3
InChIKeyZBYMSKOXESFFBT-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.14
Rot. Bonds7

About 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824134) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824134
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCc1ccc(CNCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-17-5-7-18(8-6-17)15-22-16-21(24)19-9-11-20(12-10-19)27(25,26)23-13-3-2-4-14-23/h5-12,22H,2-4,13-16H2,1H3
InChIKeyZBYMSKOXESFFBT-UHFFFAOYSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502
2-[(4-methoxyphenyl)methylamino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 1429409
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55316963

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 110824134) is 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is Cc1ccc(CNCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is ZBYMSKOXESFFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-17-5-7-18(8-6-17)15-22-16-21(24)19-9-11-20(12-10-19)27(25,26)23-13-3-2-4-14-23/h5-12,22H,2-4,13-16H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 386.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).