(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C25H33N3O3S — CID 24554716

IUPAC(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-21-10-11-23(32(30,31)28-13-6-3-7-14-28)20-24(21)25(29)27-18-16-26(17-19-27)15-12-22-8-4-2-5-9-22/h2,4-5,8-11,20H,3,6-7,12-19H2,1H3
InChIKeyCPTUEDVRRGXOCV-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.17
Rot. Bonds6

About (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 24554716) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID24554716
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-21-10-11-23(32(30,31)28-13-6-3-7-14-28)20-24(21)25(29)27-18-16-26(17-19-27)15-12-22-8-4-2-5-9-22/h2,4-5,8-11,20H,3,6-7,12-19H2,1H3
InChIKeyCPTUEDVRRGXOCV-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
5-(azepan-1-ylsulfonyl)-2-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 43882561
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46427100
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 24554716) is (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is CPTUEDVRRGXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-21-10-11-23(32(30,31)28-13-6-3-7-14-28)20-24(21)25(29)27-18-16-26(17-19-27)15-12-22-8-4-2-5-9-22/h2,4-5,8-11,20H,3,6-7,12-19H2,1H3.
What are the key properties of (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 455.62 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24554716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).