6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile

C17H17N5O4S — CID 3859154

IUPAC6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C17H17N5O4S/c18-11-14-5-6-17(19-12-14)20-7-9-21(10-8-20)27(25,26)13-15-3-1-2-4-16(15)22(23)24/h1-6,12H,7-10,13H2
InChIKeyJJPHLTKZNPXYKH-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.51
Rot. Bonds5

About 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 3859154) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID3859154
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C17H17N5O4S/c18-11-14-5-6-17(19-12-14)20-7-9-21(10-8-20)27(25,26)13-15-3-1-2-4-16(15)22(23)24/h1-6,12H,7-10,13H2
InChIKeyJJPHLTKZNPXYKH-UHFFFAOYSA-N
XLogP1.51
TPSA120.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.51
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-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile
CID 3714837
6-[4-(2-phenylethylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645087
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 154640969
6-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyridine-3-carbonitrile
CID 2746542
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 51300711
6-[4-[(4-methyl-2,5-dioxoimidazolidin-4-yl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23133627
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
6-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 60551458
6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
CID 133286761
1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
CID 3765997

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 3859154) is 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)nc1.
What is the InChIKey of 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JJPHLTKZNPXYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c18-11-14-5-6-17(19-12-14)20-7-9-21(10-8-20)27(25,26)13-15-3-1-2-4-16(15)22(23)24/h1-6,12H,7-10,13H2.
What are the key properties of 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 387.42 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 3859154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).