2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide

C22H22N6O4S — CID 118016848

IUPAC2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide
SMILESO=NNC(=O)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C22H22N6O4S/c29-20(26-27-30)17-15-23-21(24-16-17)25-22(18-7-3-1-4-8-18)11-13-28(14-12-22)33(31,32)19-9-5-2-6-10-19/h1-10,15-16H,11-14H2,(H,23,24,25)(H,26,29,30)
InChIKeyQAJLPNHUTWVTEY-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.68
Rot. Bonds7

About 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide

2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide (PubChem CID 118016848) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide
PubChem CID118016848
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide
SMILESO=NNC(=O)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C22H22N6O4S/c29-20(26-27-30)17-15-23-21(24-16-17)25-22(18-7-3-1-4-8-18)11-13-28(14-12-22)33(31,32)19-9-5-2-6-10-19/h1-10,15-16H,11-14H2,(H,23,24,25)(H,26,29,30)
InChIKeyQAJLPNHUTWVTEY-UHFFFAOYSA-N
XLogP2.68
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[[1-(hydroxymethyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469324
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
3-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylcyclobutyl)benzamide
CID 55461868
3-morpholin-4-ylsulfonyl-N-(1-phenylcyclohexyl)benzamide
CID 86948603
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
N-[(Z)-pyridin-2-ylmethylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465847
4-anilino-1-(benzenesulfonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 155878899
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide?
The IUPAC name of 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide (CID 118016848) is 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide is O=NNC(=O)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide?
The InChIKey is QAJLPNHUTWVTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c29-20(26-27-30)17-15-23-21(24-16-17)25-22(18-7-3-1-4-8-18)11-13-28(14-12-22)33(31,32)19-9-5-2-6-10-19/h1-10,15-16H,11-14H2,(H,23,24,25)(H,26,29,30).
What are the key properties of 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide?
2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-4-phenylpiperidin-4-yl]amino]-N-nitrosopyrimidine-5-carboxamide is sourced from PubChem (CID 118016848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).