[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone

C22H23N3O3S — CID 55561349

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
SMILESO=C(c1cccn1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O3S/c26-22(21-12-7-13-24(21)18-19-8-3-1-4-9-19)23-14-16-25(17-15-23)29(27,28)20-10-5-2-6-11-20/h1-13H,14-18H2
InChIKeyXDQYRZLFMCXQNQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.68
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone (PubChem CID 55561349) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
PubChem CID55561349
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
SMILESO=C(c1cccn1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O3S/c26-22(21-12-7-13-24(21)18-19-8-3-1-4-9-19)23-14-16-25(17-15-23)29(27,28)20-10-5-2-6-11-20/h1-13H,14-18H2
InChIKeyXDQYRZLFMCXQNQ-UHFFFAOYSA-N
XLogP2.68
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 62061622
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55928780
2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322489
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
[4-(benzenesulfonyl)piperazin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 38820717
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone (CID 55561349) is [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone is O=C(c1cccn1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone?
The InChIKey is XDQYRZLFMCXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-22(21-12-7-13-24(21)18-19-8-3-1-4-9-19)23-14-16-25(17-15-23)29(27,28)20-10-5-2-6-11-20/h1-13H,14-18H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone has a molecular weight of 409.51 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone is sourced from PubChem (CID 55561349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).