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

C16H23N2O5S+ — CID 8754732

IUPACmethyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N2O5S/c1-23-16(20)12-7-9-18(10-8-12)11-15(19)17-13-5-3-4-6-14(13)24(2,21)22/h3-6,12H,7-11H2,1-2H3,(H,17,19)/p+1
InChIKeyKKLIVLQVJZNRCY-UHFFFAOYSA-O
MW355.44 g/mol
LogP-0.50
Rot. Bonds5

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

methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754732) has the molecular formula C16H23N2O5S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754732
Molecular FormulaC16H23N2O5S+
Molecular Weight355.44 g/mol
Exact Mass355.13
IUPAC Namemethyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N2O5S/c1-23-16(20)12-7-9-18(10-8-12)11-15(19)17-13-5-3-4-6-14(13)24(2,21)22/h3-6,12H,7-11H2,1-2H3,(H,17,19)/p+1
InChIKeyKKLIVLQVJZNRCY-UHFFFAOYSA-O
XLogP-0.50
TPSA93.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561530
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
methyl N-(2-methylsulfonylphenyl)carbamate
CID 117062831
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
CID 8741883
2-[(1S)-cyclopent-2-en-1-yl]-N-(2-methylsulfonylphenyl)acetamide
CID 51929140

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754732) is methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is KKLIVLQVJZNRCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2O5S/c1-23-16(20)12-7-9-18(10-8-12)11-15(19)17-13-5-3-4-6-14(13)24(2,21)22/h3-6,12H,7-11H2,1-2H3,(H,17,19)/p+1.
What are the key properties of methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 355.44 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).