[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C22H26N4O5S — CID 2931127

IUPAC[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O5S/c27-22(24-15-13-23(14-16-24)19-8-2-1-3-9-19)18-7-6-12-25(17-18)32(30,31)21-11-5-4-10-20(21)26(28)29/h1-5,8-11,18H,6-7,12-17H2
InChIKeySKYYYJWTCOWITL-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.34
Rot. Bonds5

About [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2931127) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID2931127
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O5S/c27-22(24-15-13-23(14-16-24)19-8-2-1-3-9-19)18-7-6-12-25(17-18)32(30,31)21-11-5-4-10-20(21)26(28)29/h1-5,8-11,18H,6-7,12-17H2
InChIKeySKYYYJWTCOWITL-UHFFFAOYSA-N
XLogP2.34
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-Phenylpiperazino)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1327901
1-[(2-Nitrophenyl)sulfonyl]-2-(1-piperidinylcarbonyl)piperidine
CID 2929456
{1-[(4-Methylphenyl)sulfonyl]-3-piperidyl}(4-phenylpiperazino)methanone
CID 2932900
1-[(4-Nitrophenyl)sulfonyl]-3-(1-piperidinylcarbonyl)piperidine
CID 2933876
1-(4-Nitrophenyl)-4-{[1-(propylsulfonyl)piperidin-3-yl]carbonyl}piperazine
CID 15993426
N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 1535360
1-(4-Fluorophenyl)-4-{[1-(phenylsulfonyl)-3-piperidinyl]carbonyl}piperazine
CID 2973362
N-(3-Nitro-phenyl)-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 1106223
1-[(2-Nitrophenyl)sulfonyl]-3-(1-pyrrolidinylcarbonyl)piperidine
CID 2931141
N-[4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 2932204
(4-Methylpiperazin-1-yl)-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 2322325
(4-Phenylpiperazin-1-yl)[1-(phenylsulfonyl)piperidin-3-yl]methanone
CID 4558465

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 2931127) is [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is SKYYYJWTCOWITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c27-22(24-15-13-23(14-16-24)19-8-2-1-3-9-19)18-7-6-12-25(17-18)32(30,31)21-11-5-4-10-20(21)26(28)29/h1-5,8-11,18H,6-7,12-17H2.
What are the key properties of [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 458.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2931127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).