N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide

C21H21F2N3O3S2 — CID 75467301

IUPACN-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21F2N3O3S2/c22-16-6-7-17(23)20(14-16)31(28,29)26-11-8-15(9-12-26)21(27)25-18-4-1-2-5-19(18)30-13-3-10-24/h1-2,4-7,14-15H,3,8-9,11-13H2,(H,25,27)
InChIKeyVGRSAACCVCIBGC-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.01
Rot. Bonds7

About N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide

N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 75467301) has the molecular formula C21H21F2N3O3S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID75467301
Molecular FormulaC21H21F2N3O3S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC NameN-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESN#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H21F2N3O3S2/c22-16-6-7-17(23)20(14-16)31(28,29)26-11-8-15(9-12-26)21(27)25-18-4-1-2-5-19(18)30-13-3-10-24/h1-2,4-7,14-15H,3,8-9,11-13H2,(H,25,27)
InChIKeyVGRSAACCVCIBGC-UHFFFAOYSA-N
XLogP4.01
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
(2S)-N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 97309349
1-(2,5-difluorophenyl)sulfonyl-N-(2,2-diphenylethyl)piperidine-4-carboxamide
CID 27770594
1-(2,5-difluorophenyl)sulfonyl-N-[2-(pyrazol-1-ylmethyl)phenyl]piperidine-4-carboxamide
CID 55643007
1-(2,5-difluorophenyl)sulfonyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 46536758
1-(2,5-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 55583452
N-(2-chloro-4-fluorophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26692819
N-(2-cyclopentylsulfanylphenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 32558972
1-(2,5-difluorophenyl)sulfonyl-N-(3-ethynylphenyl)piperidine-4-carboxamide
CID 55514825
N-(3-bromophenyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46823369
N-[3-(difluoromethoxy)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55779087
N-(3-aminobutyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 119499390

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide (CID 75467301) is N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide is N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is VGRSAACCVCIBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S2/c22-16-6-7-17(23)20(14-16)31(28,29)26-11-8-15(9-12-26)21(27)25-18-4-1-2-5-19(18)30-13-3-10-24/h1-2,4-7,14-15H,3,8-9,11-13H2,(H,25,27).
What are the key properties of N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylsulfanyl)phenyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 75467301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).