4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide

C23H26Cl2FN3O3S — CID 153458867

IUPAC4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
SMILESO=C(NS(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C23H26Cl2FN3O3S/c24-21-6-3-19(15-22(21)25)32-18-9-13-28(14-10-18)17-7-11-29(12-8-17)23(30)27-33(31)20-4-1-16(26)2-5-20/h1-6,15,17-18H,7-14H2,(H,27,30)
InChIKeyXKHKXZKUCFMWJQ-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.87
Rot. Bonds5

About 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide

4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide (PubChem CID 153458867) has the molecular formula C23H26Cl2FN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
PubChem CID153458867
Molecular FormulaC23H26Cl2FN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.11
IUPAC Name4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
SMILESO=C(NS(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C23H26Cl2FN3O3S/c24-21-6-3-19(15-22(21)25)32-18-9-13-28(14-10-18)17-7-11-29(12-8-17)23(30)27-33(31)20-4-1-16(26)2-5-20/h1-6,15,17-18H,7-14H2,(H,27,30)
InChIKeyXKHKXZKUCFMWJQ-UHFFFAOYSA-N
XLogP4.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
CID 153458865
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 22397445
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
CID 91445396
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]cyclohexanecarbonyl]benzamide
CID 10227360
2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 69143254
acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 22397435
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 23102764
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
CID 44601156
N-(4-chlorophenyl)-4-(4-pyridin-4-yloxypiperidin-1-yl)piperidine-1-carboxamide
CID 90617413
2-(4-fluorophenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617113
4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 170716419

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide (CID 153458867) is 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide is O=C(NS(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide?
The InChIKey is XKHKXZKUCFMWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O3S/c24-21-6-3-19(15-22(21)25)32-18-9-13-28(14-10-18)17-7-11-29(12-8-17)23(30)27-33(31)20-4-1-16(26)2-5-20/h1-6,15,17-18H,7-14H2,(H,27,30).
What are the key properties of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide?
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide has a molecular weight of 514.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide is sourced from PubChem (CID 153458867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).