N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide

C22H25ClF2N2O4S — CID 60578837

IUPACN-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(Cl)ccc1OCCCNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H25ClF2N2O4S/c1-15-13-17(23)3-6-20(15)31-12-2-9-26-22(28)16-7-10-27(11-8-16)32(29,30)21-14-18(24)4-5-19(21)25/h3-6,13-14,16H,2,7-12H2,1H3,(H,26,28)
InChIKeyCNTBKRRIQHYLBR-UHFFFAOYSA-N
MW486.97 g/mol
LogP3.91
Rot. Bonds8

About N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide

N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 60578837) has the molecular formula C22H25ClF2N2O4S and a molecular weight of 486.97 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID60578837
Molecular FormulaC22H25ClF2N2O4S
Molecular Weight486.97 g/mol
Exact Mass486.12
IUPAC NameN-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1cc(Cl)ccc1OCCCNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H25ClF2N2O4S/c1-15-13-17(23)3-6-20(15)31-12-2-9-26-22(28)16-7-10-27(11-8-16)32(29,30)21-14-18(24)4-5-19(21)25/h3-6,13-14,16H,2,7-12H2,1H3,(H,26,28)
InChIKeyCNTBKRRIQHYLBR-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2187606
1-(4-chlorophenyl)sulfonyl-N-[3-(2-fluorophenoxy)propyl]piperidine-4-carboxamide
CID 17479995
N-(3-aminobutyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 119499390
1-(2,5-difluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 55407382
N-[2-(azepan-1-yl)ethyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55613661
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 6492332
1-(2-fluorophenyl)sulfonyl-N-[3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 27040123
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 3161705
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 17018176
N-[2-(2,4-dimethylphenoxy)ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 39944100
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 28550390
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(2-phenylethoxy)propyl]piperidine-4-carboxamide
CID 60526283

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide (CID 60578837) is N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide is Cc1cc(Cl)ccc1OCCCNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is CNTBKRRIQHYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O4S/c1-15-13-17(23)3-6-20(15)31-12-2-9-26-22(28)16-7-10-27(11-8-16)32(29,30)21-14-18(24)4-5-19(21)25/h3-6,13-14,16H,2,7-12H2,1H3,(H,26,28).
What are the key properties of N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 486.97 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 60578837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).