[2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone

C18H18N2O3S — CID 887625

IUPAC[2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C18H18N2O3S/c21-18(19-12-6-1-7-13-19)14-8-2-4-10-16(14)24-17-11-5-3-9-15(17)20(22)23/h2-5,8-11H,1,6-7,12-13H2
InChIKeyDPCSQOSXIAFMQP-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.37
Rot. Bonds4

About [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone

[2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone (PubChem CID 887625) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
PubChem CID887625
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C18H18N2O3S/c21-18(19-12-6-1-7-13-19)14-8-2-4-10-16(14)24-17-11-5-3-9-15(17)20(22)23/h2-5,8-11H,1,6-7,12-13H2
InChIKeyDPCSQOSXIAFMQP-UHFFFAOYSA-N
XLogP4.37
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
(4-nitrophenyl)(10H-phenothiazin-10-yl)methanone
CID 3112604
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
2-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-2-nitro-phenylsulfanyl}-benzaldehyde
CID 10622923
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
N-methyl-N-(2-{1-[(4-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553624

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone (CID 887625) is [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone is O=C(c1ccccc1Sc1ccccc1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
The InChIKey is DPCSQOSXIAFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18(19-12-6-1-7-13-19)14-8-2-4-10-16(14)24-17-11-5-3-9-15(17)20(22)23/h2-5,8-11H,1,6-7,12-13H2.
What are the key properties of [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
[2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone has a molecular weight of 342.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 887625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).