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

C16H15N5O4S — CID 9195567

IUPAC2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H15N5O4S/c17-12-13-4-1-2-6-15(13)26(24,25)20-10-8-19(9-11-20)16-14(21(22)23)5-3-7-18-16/h1-7H,8-11H2
InChIKeyAPHBTWMCPWVOMJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.37
Rot. Bonds4

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

2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9195567) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9195567
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H15N5O4S/c17-12-13-4-1-2-6-15(13)26(24,25)20-10-8-19(9-11-20)16-14(21(22)23)5-3-7-18-16/h1-7H,8-11H2
InChIKeyAPHBTWMCPWVOMJ-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

4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
1-(2,4-difluorophenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 8567614
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
1-(chloromethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 63664883
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile (CID 9195567) is 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is APHBTWMCPWVOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c17-12-13-4-1-2-6-15(13)26(24,25)20-10-8-19(9-11-20)16-14(21(22)23)5-3-7-18-16/h1-7H,8-11H2.
What are the key properties of 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[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 2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9195567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).