1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile

C18H17N3O2S — CID 4058342

IUPAC1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(Sc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17N3O2S/c19-14-18(15-6-2-1-3-7-15)10-12-20(13-11-18)24-17-9-5-4-8-16(17)21(22)23/h1-9H,10-13H2
InChIKeyRMACUVRWRXCIQJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.16
Rot. Bonds4

About 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile

1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile (PubChem CID 4058342) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
PubChem CID4058342
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(Sc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17N3O2S/c19-14-18(15-6-2-1-3-7-15)10-12-20(13-11-18)24-17-9-5-4-8-16(17)21(22)23/h1-9H,10-13H2
InChIKeyRMACUVRWRXCIQJ-UHFFFAOYSA-N
XLogP4.16
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile (CID 4058342) is 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(Sc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile?
The InChIKey is RMACUVRWRXCIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c19-14-18(15-6-2-1-3-7-15)10-12-20(13-11-18)24-17-9-5-4-8-16(17)21(22)23/h1-9H,10-13H2.
What are the key properties of 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile?
1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile has a molecular weight of 339.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfanyl-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 4058342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).