[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C18H29N3O5S — CID 46648352

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC(C)C2)n(C)c1
InChIInChI=1S/C18H29N3O5S/c1-5-21(6-2)27(24,25)15-10-16(19(4)12-15)18(23)26-13-17(22)20-9-7-8-14(3)11-20/h10,12,14H,5-9,11,13H2,1-4H3
InChIKeyAJBFUDJMRXKOPD-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.47
Rot. Bonds7

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 46648352) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID46648352
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC(C)C2)n(C)c1
InChIInChI=1S/C18H29N3O5S/c1-5-21(6-2)27(24,25)15-10-16(19(4)12-15)18(23)26-13-17(22)20-9-7-8-14(3)11-20/h10,12,14H,5-9,11,13H2,1-4H3
InChIKeyAJBFUDJMRXKOPD-UHFFFAOYSA-N
XLogP1.47
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377138
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902053
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321412
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926627
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648554
ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20930139
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803545
N,N-diethyl-1-methyl-2-[(3R)-3-methylpiperidine-1-carbonyl]indole-5-sulfonamide
CID 93075951
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
4-(diethylsulfamoyl)-1-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrrole-2-carboxamide
CID 56555908
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 46648352) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC(C)C2)n(C)c1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is AJBFUDJMRXKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-5-21(6-2)27(24,25)15-10-16(19(4)12-15)18(23)26-13-17(22)20-9-7-8-14(3)11-20/h10,12,14H,5-9,11,13H2,1-4H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 46648352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).