(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone

C23H37N3O3S — CID 55906975

IUPAC(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
SMILESCC(C)(C)CCN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-23(2,3)11-14-24-15-17-25(18-16-24)22(27)21-9-12-26(13-10-21)30(28,29)19-20-7-5-4-6-8-20/h4-8,21H,9-19H2,1-3H3
InChIKeyPORKRBUOKIFOEY-UHFFFAOYSA-N
MW435.63 g/mol
LogP2.81
Rot. Bonds6

About (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone

(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone (PubChem CID 55906975) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
PubChem CID55906975
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
SMILESCC(C)(C)CCN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-23(2,3)11-14-24-15-17-25(18-16-24)22(27)21-9-12-26(13-10-21)30(28,29)19-20-7-5-4-6-8-20/h4-8,21H,9-19H2,1-3H3
InChIKeyPORKRBUOKIFOEY-UHFFFAOYSA-N
XLogP2.81
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
(1-benzylsulfonylpiperidin-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 55686553
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 112838699
(1-ethylsulfonylpiperidin-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55395381
(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
CID 97160690
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The IUPAC name of (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone (CID 55906975) is (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone is CC(C)(C)CCN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1.
What is the InChIKey of (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The InChIKey is PORKRBUOKIFOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-23(2,3)11-14-24-15-17-25(18-16-24)22(27)21-9-12-26(13-10-21)30(28,29)19-20-7-5-4-6-8-20/h4-8,21H,9-19H2,1-3H3.
What are the key properties of (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone has a molecular weight of 435.63 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55906975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).