2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

C21H26F2N4O4S — CID 175189314

IUPAC2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(CCS(=O)(=O)OC(=O)N2CC[C@H](CNc3cnc(C)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C21H26F2N4O4S/c1-15-3-5-17(6-4-15)8-10-32(29,30)31-20(28)27-9-7-18(21(22,23)14-27)12-26-19-13-24-16(2)11-25-19/h3-6,11,13,18H,7-10,12,14H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyPWCCPQYSMURVDR-GOSISDBHSA-N
MW468.53 g/mol
LogP3.17
Rot. Bonds7

About 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 175189314) has the molecular formula C21H26F2N4O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID175189314
Molecular FormulaC21H26F2N4O4S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Name2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(CCS(=O)(=O)OC(=O)N2CC[C@H](CNc3cnc(C)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C21H26F2N4O4S/c1-15-3-5-17(6-4-15)8-10-32(29,30)31-20(28)27-9-7-18(21(22,23)14-27)12-26-19-13-24-16(2)11-25-19/h3-6,11,13,18H,7-10,12,14H2,1-2H3,(H,25,26)/t18-/m1/s1
InChIKeyPWCCPQYSMURVDR-GOSISDBHSA-N
XLogP3.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560
(4-methylphenyl)methyl 3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554650
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
(4-methylphenyl)methyl 3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554617
(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 145200383
(4-methylphenyl)methyl (4R)-4-[[(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 162371483
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[2-(7H-pyrrolo[3,4-d]pyrimidin-2-yl)ethyl]piperidine-1-carboxylate
CID 161191497
2,3-dihydro-1H-inden-2-yl (4R)-3,3-difluoro-4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543776
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyridin-2-amine
CID 134542653

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 175189314) is 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1ccc(CCS(=O)(=O)OC(=O)N2CC[C@H](CNc3cnc(C)cn3)C(F)(F)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is PWCCPQYSMURVDR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26F2N4O4S/c1-15-3-5-17(6-4-15)8-10-32(29,30)31-20(28)27-9-7-18(21(22,23)14-27)12-26-19-13-24-16(2)11-25-19/h3-6,11,13,18H,7-10,12,14H2,1-2H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)ethylsulfonyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175189314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).