2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate

C16H24N2O6S2 — CID 138626087

IUPAC2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate
SMILESCc1ccccc1S(=O)(=O)N1CCC(NC(=O)OCCS(C)(=O)=O)CC1
InChIInChI=1S/C16H24N2O6S2/c1-13-5-3-4-6-15(13)26(22,23)18-9-7-14(8-10-18)17-16(19)24-11-12-25(2,20)21/h3-6,14H,7-12H2,1-2H3,(H,17,19)
InChIKeyPNRWGYUIDDLSKK-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.92
Rot. Bonds6

About 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate

2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate (PubChem CID 138626087) has the molecular formula C16H24N2O6S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate
PubChem CID138626087
Molecular FormulaC16H24N2O6S2
Molecular Weight404.51 g/mol
Exact Mass404.11
IUPAC Name2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate
SMILESCc1ccccc1S(=O)(=O)N1CCC(NC(=O)OCCS(C)(=O)=O)CC1
InChIInChI=1S/C16H24N2O6S2/c1-13-5-3-4-6-15(13)26(22,23)18-9-7-14(8-10-18)17-16(19)24-11-12-25(2,20)21/h3-6,14H,7-12H2,1-2H3,(H,17,19)
InChIKeyPNRWGYUIDDLSKK-UHFFFAOYSA-N
XLogP0.92
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-aminophenyl)sulfonylpiperidin-4-yl]propanamide
CID 61109197
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561675
ethyl N-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823231
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
1-(2-methylphenyl)sulfonyl-4-propylsulfonylpiperazine
CID 110819045
ethyl N-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]carbamate
CID 55915043
ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 113074705

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate (CID 138626087) is 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate is Cc1ccccc1S(=O)(=O)N1CCC(NC(=O)OCCS(C)(=O)=O)CC1.
What is the InChIKey of 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate?
The InChIKey is PNRWGYUIDDLSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S2/c1-13-5-3-4-6-15(13)26(22,23)18-9-7-14(8-10-18)17-16(19)24-11-12-25(2,20)21/h3-6,14H,7-12H2,1-2H3,(H,17,19).
What are the key properties of 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate?
2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl N-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 138626087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).