methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C16H21F2N2O3S+ — CID 2442356

IUPACmethyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C16H20F2N2O3S/c1-23-15(22)11-6-8-20(9-7-11)10-14(21)19-12-2-4-13(5-3-12)24-16(17)18/h2-5,11,16H,6-10H2,1H3,(H,19,21)/p+1
InChIKeyWZFMZDMUUVXZLZ-UHFFFAOYSA-O
MW359.42 g/mol
LogP1.41
Rot. Bonds6

About methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 2442356) has the molecular formula C16H21F2N2O3S+ and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID2442356
Molecular FormulaC16H21F2N2O3S+
Molecular Weight359.42 g/mol
Exact Mass359.12
IUPAC Namemethyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C16H20F2N2O3S/c1-23-15(22)11-6-8-20(9-7-11)10-14(21)19-12-2-4-13(5-3-12)24-16(17)18/h2-5,11,16H,6-10H2,1H3,(H,19,21)/p+1
InChIKeyWZFMZDMUUVXZLZ-UHFFFAOYSA-O
XLogP1.41
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
methyl 1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741932
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]acetamide
CID 136585074
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213695
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 2442356) is methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WZFMZDMUUVXZLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20F2N2O3S/c1-23-15(22)11-6-8-20(9-7-11)10-14(21)19-12-2-4-13(5-3-12)24-16(17)18/h2-5,11,16H,6-10H2,1H3,(H,19,21)/p+1.
What are the key properties of methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 2442356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).