4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile

C16H15N5O4S — CID 26437253

IUPAC4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H15N5O4S/c17-12-13-3-5-14(6-4-13)26(24,25)20-10-8-19(9-11-20)16-15(21(22)23)2-1-7-18-16/h1-7H,8-11H2
InChIKeyYBLYPQJKTRZENV-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.37
Rot. Bonds4

About 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26437253) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26437253
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C16H15N5O4S/c17-12-13-3-5-14(6-4-13)26(24,25)20-10-8-19(9-11-20)16-15(21(22)23)2-1-7-18-16/h1-7H,8-11H2
InChIKeyYBLYPQJKTRZENV-UHFFFAOYSA-N
XLogP1.37
TPSA120.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 63664883
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 26440336
1-(2,4-difluorophenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 8567614
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 2822709
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26437253) is 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is YBLYPQJKTRZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c17-12-13-3-5-14(6-4-13)26(24,25)20-10-8-19(9-11-20)16-15(21(22)23)2-1-7-18-16/h1-7H,8-11H2.
What are the key properties of 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 373.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26437253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).