4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile

C18H18N4O4S — CID 3714837

IUPAC4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H18N4O4S/c19-13-15-5-7-17(8-6-15)20-9-11-21(12-10-20)27(25,26)14-16-3-1-2-4-18(16)22(23)24/h1-8H,9-12,14H2
InChIKeyVVOBOMTYRLCVJN-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.12
Rot. Bonds5

About 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile

4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile (PubChem CID 3714837) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile
PubChem CID3714837
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H18N4O4S/c19-13-15-5-7-17(8-6-15)20-9-11-21(12-10-20)27(25,26)14-16-3-1-2-4-18(16)22(23)24/h1-8H,9-12,14H2
InChIKeyVVOBOMTYRLCVJN-UHFFFAOYSA-N
XLogP2.12
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.12
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

6-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 3859154
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
CID 3765997
4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26437253
[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
CID 62022024
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 154640970

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile (CID 3714837) is 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile?
The InChIKey is VVOBOMTYRLCVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c19-13-15-5-7-17(8-6-15)20-9-11-21(12-10-20)27(25,26)14-16-3-1-2-4-18(16)22(23)24/h1-8H,9-12,14H2.
What are the key properties of 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile?
4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile has a molecular weight of 386.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 3714837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).