[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

C21H25N5O5S — CID 46602463

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H25N5O5S/c27-21(17-7-10-25(11-8-17)32(30,31)20-2-1-9-22-16-20)24-14-12-23(13-15-24)18-3-5-19(6-4-18)26(28)29/h1-6,9,16-17H,7-8,10-15H2
InChIKeyXEULGXYWOFAHKS-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.74
Rot. Bonds5

About [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 46602463) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
PubChem CID46602463
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H25N5O5S/c27-21(17-7-10-25(11-8-17)32(30,31)20-2-1-9-22-16-20)24-14-12-23(13-15-24)18-3-5-19(6-4-18)26(28)29/h1-6,9,16-17H,7-8,10-15H2
InChIKeyXEULGXYWOFAHKS-UHFFFAOYSA-N
XLogP1.74
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-phenylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602664
(4-cyclopentylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 3240878
N-(4-morpholin-4-ylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30885894
N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 30894608
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
(2,6-dimethylmorpholin-4-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46407466
N-(4-piperidin-1-ylsulfonylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603379
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 19333622

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone (CID 46602463) is [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is XEULGXYWOFAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c27-21(17-7-10-25(11-8-17)32(30,31)20-2-1-9-22-16-20)24-14-12-23(13-15-24)18-3-5-19(6-4-18)26(28)29/h1-6,9,16-17H,7-8,10-15H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 459.53 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 46602463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).