1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

C25H33N3O3S — CID 27040811

IUPAC1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1
InChIInChI=1S/C25H33N3O3S/c1-21-6-5-7-23(20-21)26-16-18-27(19-17-26)25(29)13-10-22-8-11-24(12-9-22)32(30,31)28-14-3-2-4-15-28/h5-9,11-12,20H,2-4,10,13-19H2,1H3
InChIKeyFSWUFLOZFNSTDU-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 27040811) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID27040811
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1
InChIInChI=1S/C25H33N3O3S/c1-21-6-5-7-23(20-21)26-16-18-27(19-17-26)25(29)13-10-22-8-11-24(12-9-22)32(30,31)28-14-3-2-4-15-28/h5-9,11-12,20H,2-4,10,13-19H2,1H3
InChIKeyFSWUFLOZFNSTDU-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26696213
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908
3-(4-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110421823
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 52741578
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 27040811) is 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is Cc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is FSWUFLOZFNSTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-21-6-5-7-23(20-21)26-16-18-27(19-17-26)25(29)13-10-22-8-11-24(12-9-22)32(30,31)28-14-3-2-4-15-28/h5-9,11-12,20H,2-4,10,13-19H2,1H3.
What are the key properties of 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 455.62 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 27040811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).