1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide

C22H25F2N3O4S2 — CID 55330819

IUPAC1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H25F2N3O4S2/c1-26(14-21(28)25-19-5-3-4-6-20(19)32-2)22(29)15-9-11-27(12-10-15)33(30,31)16-7-8-17(23)18(24)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,28)
InChIKeyHFRPCJVZBGFOEC-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.18
Rot. Bonds7

About 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide

1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 55330819) has the molecular formula C22H25F2N3O4S2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID55330819
Molecular FormulaC22H25F2N3O4S2
Molecular Weight497.59 g/mol
Exact Mass497.13
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H25F2N3O4S2/c1-26(14-21(28)25-19-5-3-4-6-20(19)32-2)22(29)15-9-11-27(12-10-15)33(30,31)16-7-8-17(23)18(24)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,28)
InChIKeyHFRPCJVZBGFOEC-UHFFFAOYSA-N
XLogP3.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55330546
1-(4-methoxyphenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 55406630
N-(2-anilino-2-oxoethyl)-1-(benzenesulfonyl)-N-methylpiperidine-4-carboxamide
CID 46634722
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429285
N-(2-anilino-2-oxoethyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46634672
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
1-benzylsulfonyl-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 55690567
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101
N-(3-chloro-2-methylphenyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 31631258
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 4828514
N-(2-anilino-2-oxoethyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46418466
N-(4-anilinophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46554409

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide (CID 55330819) is 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is HFRPCJVZBGFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4S2/c1-26(14-21(28)25-19-5-3-4-6-20(19)32-2)22(29)15-9-11-27(12-10-15)33(30,31)16-7-8-17(23)18(24)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,28).
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide?
1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55330819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).