(4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone

C23H27NO4S — CID 159191042

IUPAC(4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(CCS(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C23H27NO4S/c1-17-3-7-19(8-4-17)22(25)20-11-14-24(15-12-20)23(26)21-9-5-18(6-10-21)13-16-29(2,27)28/h3-10,20H,11-16H2,1-2H3
InChIKeyKOBYSXPBUVTCNT-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.32
Rot. Bonds6

About (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone

(4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone (PubChem CID 159191042) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone
PubChem CID159191042
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccc(CCS(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C23H27NO4S/c1-17-3-7-19(8-4-17)22(25)20-11-14-24(15-12-20)23(26)21-9-5-18(6-10-21)13-16-29(2,27)28/h3-10,20H,11-16H2,1-2H3
InChIKeyKOBYSXPBUVTCNT-UHFFFAOYSA-N
XLogP3.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
N-benzyl-4-[1-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 167458918
[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
[4-(2-Methylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 4884717
2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfonyl-phenyl)-ethanone
CID 9976497
[4-(3,5-Dimethylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 24981653
4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
CID 86302482
1-(4-Biphenylylcarbonyl)-4-(ethylsulfonyl)piperazine
CID 1151587
(4-Phenylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 1151712
{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}[3-(trifluoromethyl)phenyl]methanone
CID 1478130
[4-({[4-(Tert-butyl)benzyl]sulfonyl}methyl)-4-hydroxypiperidino][3-(trifluoromethyl)phenyl]methanone
CID 1478131
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone (CID 159191042) is (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(CCS(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone?
The InChIKey is KOBYSXPBUVTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-17-3-7-19(8-4-17)22(25)20-11-14-24(15-12-20)23(26)21-9-5-18(6-10-21)13-16-29(2,27)28/h3-10,20H,11-16H2,1-2H3.
What are the key properties of (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone?
(4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-[4-(2-methylsulfonylethyl)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 159191042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).