[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone

C18H18N2O3S — CID 806492

IUPAC[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C18H18N2O3S/c21-18(19-12-4-1-5-13-19)16-6-2-3-7-17(16)24-15-10-8-14(9-11-15)20(22)23/h2-3,6-11H,1,4-5,12-13H2
InChIKeyBPFVRAVJQSULDG-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.37
Rot. Bonds4

About [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone

[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone (PubChem CID 806492) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
PubChem CID806492
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C18H18N2O3S/c21-18(19-12-4-1-5-13-19)16-6-2-3-7-17(16)24-15-10-8-14(9-11-15)20(22)23/h2-3,6-11H,1,4-5,12-13H2
InChIKeyBPFVRAVJQSULDG-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

[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone
CID 71998661
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 16666926
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
N-[2-(azepane-1-carbonyl)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951317
2-(4-nitrophenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 4936008
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
CID 119376563

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone (CID 806492) is [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone is O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCCC1.
What is the InChIKey of [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
The InChIKey is BPFVRAVJQSULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18(19-12-4-1-5-13-19)16-6-2-3-7-17(16)24-15-10-8-14(9-11-15)20(22)23/h2-3,6-11H,1,4-5,12-13H2.
What are the key properties of [2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone?
[2-(4-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-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 806492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).