[4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone

C21H21N3O3S — CID 16616264

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3S/c25-21(18-7-6-8-19(17-18)22-11-4-5-12-22)23-13-15-24(16-14-23)28(26,27)20-9-2-1-3-10-20/h1-12,17H,13-16H2
InChIKeyVCGROEUBVZNTBK-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.62
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone (PubChem CID 16616264) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
PubChem CID16616264
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3S/c25-21(18-7-6-8-19(17-18)22-11-4-5-12-22)23-13-15-24(16-14-23)28(26,27)20-9-2-1-3-10-20/h1-12,17H,13-16H2
InChIKeyVCGROEUBVZNTBK-UHFFFAOYSA-N
XLogP2.62
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Piperazine moiety, 6
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N-[3-(1-pyrrolidinylsulfonyl)phenyl]isonicotinamide
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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone (CID 16616264) is [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone is O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
The InChIKey is VCGROEUBVZNTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21(18-7-6-8-19(17-18)22-11-4-5-12-22)23-13-15-24(16-14-23)28(26,27)20-9-2-1-3-10-20/h1-12,17H,13-16H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone has a molecular weight of 395.48 g/mol, XLogP of 2.62, 4 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]-(3-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 16616264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).