2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C23H34N4O4S — CID 55686496

IUPAC2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1)N1CCCC1
InChIInChI=1S/C23H34N4O4S/c28-22(25-10-4-5-11-25)18-24-14-16-26(17-15-24)23(29)21-8-12-27(13-9-21)32(30,31)19-20-6-2-1-3-7-20/h1-3,6-7,21H,4-5,8-19H2
InChIKeyDIYCRPYFJJOOPJ-UHFFFAOYSA-N
MW462.62 g/mol
LogP1.00
Rot. Bonds6

About 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 55686496) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID55686496
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1)N1CCCC1
InChIInChI=1S/C23H34N4O4S/c28-22(25-10-4-5-11-25)18-24-14-16-26(17-15-24)23(29)21-8-12-27(13-9-21)32(30,31)19-20-6-2-1-3-7-20/h1-3,6-7,21H,4-5,8-19H2
InChIKeyDIYCRPYFJJOOPJ-UHFFFAOYSA-N
XLogP1.00
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 55906975
(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
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone
CID 86951830
1-(4-benzylpiperazin-1-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55446651
2-[4-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440443
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 55686496) is 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DIYCRPYFJJOOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c28-22(25-10-4-5-11-25)18-24-14-16-26(17-15-24)23(29)21-8-12-27(13-9-21)32(30,31)19-20-6-2-1-3-7-20/h1-3,6-7,21H,4-5,8-19H2.
What are the key properties of 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 462.62 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55686496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).