N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C18H17F2N3O3S2 — CID 56584372

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESN#CC(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O3S2/c19-13-5-6-14(15(20)9-13)16(10-21)22-18(24)12-3-1-7-23(11-12)28(25,26)17-4-2-8-27-17/h2,4-6,8-9,12,16H,1,3,7,11H2,(H,22,24)
InChIKeyBKEGMEVYGKYAKG-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.81
Rot. Bonds5

About N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 56584372) has the molecular formula C18H17F2N3O3S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID56584372
Molecular FormulaC18H17F2N3O3S2
Molecular Weight425.48 g/mol
Exact Mass425.07
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESN#CC(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O3S2/c19-13-5-6-14(15(20)9-13)16(10-21)22-18(24)12-3-1-7-23(11-12)28(25,26)17-4-2-8-27-17/h2,4-6,8-9,12,16H,1,3,7,11H2,(H,22,24)
InChIKeyBKEGMEVYGKYAKG-UHFFFAOYSA-N
XLogP2.81
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
(3S)-N-(3,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012522
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092739
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
(3R)-N'-(2-fluorobenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9084777
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
N-(1-pyridin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18160601
(3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012508
N-(3-fluoro-5-sulfamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55980690

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 56584372) is N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is N#CC(NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(F)cc1F.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is BKEGMEVYGKYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S2/c19-13-5-6-14(15(20)9-13)16(10-21)22-18(24)12-3-1-7-23(11-12)28(25,26)17-4-2-8-27-17/h2,4-6,8-9,12,16H,1,3,7,11H2,(H,22,24).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 56584372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).