1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

C20H18F2N2O4S — CID 55845220

IUPAC1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(c1cc(F)ccc1F)C1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18F2N2O4S/c21-14-1-6-18(22)17(11-14)20(26)13-7-9-23(10-8-13)19(25)12-29-16-4-2-15(3-5-16)24(27)28/h1-6,11,13H,7-10,12H2
InChIKeyAYCQKQTUHBDXHT-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.09
Rot. Bonds6

About 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 55845220) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID55845220
Molecular FormulaC20H18F2N2O4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(c1cc(F)ccc1F)C1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H18F2N2O4S/c21-14-1-6-18(22)17(11-14)20(26)13-7-9-23(10-8-13)19(25)12-29-16-4-2-15(3-5-16)24(27)28/h1-6,11,13H,7-10,12H2
InChIKeyAYCQKQTUHBDXHT-UHFFFAOYSA-N
XLogP4.09
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.09
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'}

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
CID 55827179
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934
1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 79130465

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 55845220) is 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is O=C(c1cc(F)ccc1F)C1CCN(C(=O)CSc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is AYCQKQTUHBDXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c21-14-1-6-18(22)17(11-14)20(26)13-7-9-23(10-8-13)19(25)12-29-16-4-2-15(3-5-16)24(27)28/h1-6,11,13H,7-10,12H2.
What are the key properties of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 420.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 55845220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).