methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate

C17H20N2O4S — CID 51107428

IUPACmethyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N2O4S/c1-23-17(20)16-8-5-11-19(16)14-9-12-18(13-10-14)24(21,22)15-6-3-2-4-7-15/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyAIOJUNKXJZHLFJ-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.30
Rot. Bonds4

About methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate

methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate (PubChem CID 51107428) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate
PubChem CID51107428
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H20N2O4S/c1-23-17(20)16-8-5-11-19(16)14-9-12-18(13-10-14)24(21,22)15-6-3-2-4-7-15/h2-8,11,14H,9-10,12-13H2,1H3
InChIKeyAIOJUNKXJZHLFJ-UHFFFAOYSA-N
XLogP2.30
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-cyclobutylpyrrole-2-carboxylate
CID 114609410
methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate
CID 95176876
1-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 62716437
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
1-cyclopropyl-N-methoxypyrrole-2-carboxamide
CID 130688562
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
(2S,6S)-4-[1-(benzenesulfonyl)piperidin-4-yl]-2,6-dimethylmorpholine
CID 949390
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate (CID 51107428) is methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate is COC(=O)c1cccn1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate?
The InChIKey is AIOJUNKXJZHLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-23-17(20)16-8-5-11-19(16)14-9-12-18(13-10-14)24(21,22)15-6-3-2-4-7-15/h2-8,11,14H,9-10,12-13H2,1H3.
What are the key properties of methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate?
methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 51107428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).