benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate

C18H24N3O4S+ — CID 156742337

IUPACbenzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate
SMILESCNS(=O)(=O)n1ccc(C2CCC[NH2+]C2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-19-26(23,24)21-11-9-16(15-8-5-10-20-12-15)17(21)18(22)25-13-14-6-3-2-4-7-14/h2-4,6-7,9,11,15,19-20H,5,8,10,12-13H2,1H3/p+1
InChIKeyALAKLAKSEVBKNP-UHFFFAOYSA-O
MW378.47 g/mol
LogP0.60
Rot. Bonds6

About benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate

benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate (PubChem CID 156742337) has the molecular formula C18H24N3O4S+ and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate
PubChem CID156742337
Molecular FormulaC18H24N3O4S+
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Namebenzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate
SMILESCNS(=O)(=O)n1ccc(C2CCC[NH2+]C2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-19-26(23,24)21-11-9-16(15-8-5-10-20-12-15)17(21)18(22)25-13-14-6-3-2-4-7-14/h2-4,6-7,9,11,15,19-20H,5,8,10,12-13H2,1H3/p+1
InChIKeyALAKLAKSEVBKNP-UHFFFAOYSA-O
XLogP0.60
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
CID 166591488
benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
CID 153363653
sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
CID 156693124
CID 175776546
CID 175776546
benzyl benzoate
CID 2345
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
4-amino-N-methylpiperidine-1-sulfonamide;benzyl N-[1-(methylsulfamoyl)piperidin-4-yl]carbamate;benzyl N-piperidin-4-ylcarbamate;oxolane
CID 167550655
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 156742345
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
benzyl cyclododecylsulfamoylformate
CID 166991953

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate?
The IUPAC name of benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate (CID 156742337) is benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate is CNS(=O)(=O)n1ccc(C2CCC[NH2+]C2)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate?
The InChIKey is ALAKLAKSEVBKNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O4S/c1-19-26(23,24)21-11-9-16(15-8-5-10-20-12-15)17(21)18(22)25-13-14-6-3-2-4-7-14/h2-4,6-7,9,11,15,19-20H,5,8,10,12-13H2,1H3/p+1.
What are the key properties of benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate?
benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate is sourced from PubChem (CID 156742337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).