benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride

C27H30ClN3O6S — CID 166591488

IUPACbenzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
SMILESCl.O=C(NS(=O)(=O)n1ccc(C2CC3CCC(C2)N3)c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H29N3O6S.ClH/c31-26(35-17-19-7-3-1-4-8-19)25-24(21-15-22-11-12-23(16-21)28-22)13-14-30(25)37(33,34)29-27(32)36-18-20-9-5-2-6-10-20;/h1-10,13-14,21-23,28H,11-12,15-18H2,(H,29,32);1H
InChIKeyXOUFUFZAEJMNRG-UHFFFAOYSA-N
MW560.07 g/mol
LogP4.28
Rot. Bonds8

About benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride

benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride (PubChem CID 166591488) has the molecular formula C27H30ClN3O6S and a molecular weight of 560.07 g/mol. Its IUPAC name is benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
PubChem CID166591488
Molecular FormulaC27H30ClN3O6S
Molecular Weight560.07 g/mol
Exact Mass559.15
IUPAC Namebenzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
SMILESCl.O=C(NS(=O)(=O)n1ccc(C2CC3CCC(C2)N3)c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H29N3O6S.ClH/c31-26(35-17-19-7-3-1-4-8-19)25-24(21-15-22-11-12-23(16-21)28-22)13-14-30(25)37(33,34)29-27(32)36-18-20-9-5-2-6-10-20;/h1-10,13-14,21-23,28H,11-12,15-18H2,(H,29,32);1H
InChIKeyXOUFUFZAEJMNRG-UHFFFAOYSA-N
XLogP4.28
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride with MolForge

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Related Compounds

benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
CID 153363653
benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate
CID 156742337
sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
CID 156693124
benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 156742345
CID 175776546
CID 175776546
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
benzyl N-[(1R,2S,3R)-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl]carbamate
CID 164821490
benzyl 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate;hydrochloride
CID 175782213
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(4-methylcyclohexyl)sulfamoyl]carbamate
CID 86617683
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride (CID 166591488) is benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride is Cl.O=C(NS(=O)(=O)n1ccc(C2CC3CCC(C2)N3)c1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride?
The InChIKey is XOUFUFZAEJMNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S.ClH/c31-26(35-17-19-7-3-1-4-8-19)25-24(21-15-22-11-12-23(16-21)28-22)13-14-30(25)37(33,34)29-27(32)36-18-20-9-5-2-6-10-20;/h1-10,13-14,21-23,28H,11-12,15-18H2,(H,29,32);1H.
What are the key properties of benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride?
benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride has a molecular weight of 560.07 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 166591488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).