(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone

C22H27N5O5S — CID 59706463

IUPAC(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C22H27N5O5S/c1-33(31,32)18-6-7-20(24-9-3-2-4-10-24)19(15-18)22(28)26-13-11-25(12-14-26)21-8-5-17(16-23-21)27(29)30/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyVGUPMSMWKNLQFG-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.35
Rot. Bonds5

About (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone

(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 59706463) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID59706463
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C22H27N5O5S/c1-33(31,32)18-6-7-20(24-9-3-2-4-10-24)19(15-18)22(28)26-13-11-25(12-14-26)21-8-5-17(16-23-21)27(29)30/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyVGUPMSMWKNLQFG-UHFFFAOYSA-N
XLogP2.35
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526118
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 84556493
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 59706404
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
1-(2,4-dimethylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3713602

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone (CID 59706463) is (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is VGUPMSMWKNLQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-33(31,32)18-6-7-20(24-9-3-2-4-10-24)19(15-18)22(28)26-13-11-25(12-14-26)21-8-5-17(16-23-21)27(29)30/h5-8,15-16H,2-4,9-14H2,1H3.
What are the key properties of (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 473.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59706463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).