2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C23H37N3O3S — CID 162644583

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-18-10-12-25(13-11-18)22(27)19(2)24-14-16-26(17-15-24)30(28,29)21-8-6-20(7-9-21)23(3,4)5/h6-9,18-19H,10-17H2,1-5H3
InChIKeyCYGPRQQMDDOZPT-UHFFFAOYSA-N
MW435.63 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 162644583) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID162644583
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-18-10-12-25(13-11-18)22(27)19(2)24-14-16-26(17-15-24)30(28,29)21-8-6-20(7-9-21)23(3,4)5/h6-9,18-19H,10-17H2,1-5H3
InChIKeyCYGPRQQMDDOZPT-UHFFFAOYSA-N
XLogP2.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357145
N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-N-ethyl-acetamide
CID 478418
3,3-Dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
(3R)-1-hydroxy-4-(4-phenylphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione
CID 56835168
4-Methyl-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 141659839
2-{[(4-Methylphenyl)sulfonyl]amino}-1-(4-methylpiperidyl)ethan-1-one
CID 801369
1-[1-(4-tert-Butyl-benzenesulfonyl)-piperidin-4-yl]-4-methyl-piperazine
CID 1433375
ethyl 4-{N-cyclohexyl-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
CID 2925960
4-methyl-N-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 3447109
[1-(4-Methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 4522044

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 162644583) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)C(C)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is CYGPRQQMDDOZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-18-10-12-25(13-11-18)22(27)19(2)24-14-16-26(17-15-24)30(28,29)21-8-6-20(7-9-21)23(3,4)5/h6-9,18-19H,10-17H2,1-5H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 435.63 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 162644583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).