(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone

C21H26N4O3S — CID 52973668

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone
SMILESO=C(C1CNNC1c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O3S/c26-21(19-15-22-23-20(19)18-9-5-2-6-10-18)24-11-13-25(14-12-24)29(27,28)16-17-7-3-1-4-8-17/h1-10,19-20,22-23H,11-16H2
InChIKeyAKGHFUACIJWEOQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP1.13
Rot. Bonds5

About (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone (PubChem CID 52973668) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone
PubChem CID52973668
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone
SMILESO=C(C1CNNC1c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O3S/c26-21(19-15-22-23-20(19)18-9-5-2-6-10-18)24-11-13-25(14-12-24)29(27,28)16-17-7-3-1-4-8-17/h1-10,19-20,22-23H,11-16H2
InChIKeyAKGHFUACIJWEOQ-UHFFFAOYSA-N
XLogP1.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)pyrazolidin-4-yl]methanone
CID 52978390
(4-benzylsulfonylpiperazin-1-yl)-(2-bicyclo[2.2.1]heptanyl)methanone
CID 51262292
(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
CID 97160690
1-[4-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 134057149
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(4-benzylsulfonylpiperazin-1-yl)-[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 26010739

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone (CID 52973668) is (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone is O=C(C1CNNC1c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone?
The InChIKey is AKGHFUACIJWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c26-21(19-15-22-23-20(19)18-9-5-2-6-10-18)24-11-13-25(14-12-24)29(27,28)16-17-7-3-1-4-8-17/h1-10,19-20,22-23H,11-16H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone has a molecular weight of 414.53 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone is sourced from PubChem (CID 52973668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).