formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine

C22H23N3O4S — CID 172910349

IUPACformic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESO=CO.O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H21N3O2S.CH2O2/c25-27(26,20-10-6-9-19(17-20)18-7-2-1-3-8-18)24-15-13-23(14-16-24)21-11-4-5-12-22-21;2-1-3/h1-12,17H,13-16H2;1H,(H,2,3)
InChIKeyFIXIZZYLSSANFP-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.96
Rot. Bonds4

About formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine

formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine (PubChem CID 172910349) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Nameformic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
PubChem CID172910349
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameformic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESO=CO.O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H21N3O2S.CH2O2/c25-27(26,20-10-6-9-19(17-20)18-7-2-1-3-8-18)24-15-13-23(14-16-24)21-11-4-5-12-22-21;2-1-3/h1-12,17H,13-16H2;1H,(H,2,3)
InChIKeyFIXIZZYLSSANFP-UHFFFAOYSA-N
XLogP2.96
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
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CID 3235527
(4-pyridin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
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1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3H-indol-2-one
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CID 46283650
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Frequently Asked Questions

What is the IUPAC name of formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The IUPAC name of formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine (CID 172910349) is formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine.
What is the SMILES notation for formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The canonical SMILES for formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine is O=CO.O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The InChIKey is FIXIZZYLSSANFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S.CH2O2/c25-27(26,20-10-6-9-19(17-20)18-7-2-1-3-8-18)24-15-13-23(14-16-24)21-11-4-5-12-22-21;2-1-3/h1-12,17H,13-16H2;1H,(H,2,3).
What are the key properties of formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine has a molecular weight of 425.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 172910349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).