tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate

C22H33N5O6S2 — CID 146373107

IUPACtert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCN(C)S(=O)(=O)n1cc(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)c2cccnc21
InChIInChI=1S/C22H33N5O6S2/c1-22(2,3)33-21(28)25-13-17(14-25)34(29,30)26-11-8-16(9-12-26)19-15-27(35(31,32)24(4)5)20-18(19)7-6-10-23-20/h6-7,10,15-17H,8-9,11-14H2,1-5H3
InChIKeyNROHVJRCFGGEMC-UHFFFAOYSA-N
MW527.67 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146373107) has the molecular formula C22H33N5O6S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146373107
Molecular FormulaC22H33N5O6S2
Molecular Weight527.67 g/mol
Exact Mass527.19
IUPAC Nametert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCN(C)S(=O)(=O)n1cc(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)c2cccnc21
InChIInChI=1S/C22H33N5O6S2/c1-22(2,3)33-21(28)25-13-17(14-25)34(29,30)26-11-8-16(9-12-26)19-15-27(35(31,32)24(4)5)20-18(19)7-6-10-23-20/h6-7,10,15-17H,8-9,11-14H2,1-5H3
InChIKeyNROHVJRCFGGEMC-UHFFFAOYSA-N
XLogP1.82
TPSA122.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-(4-thieno[3,2-b]pyridin-3-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
CID 146373030
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372997
tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372994
tert-butyl 4-[1-(furan-3-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate;ethyl 4-[1-(furan-3-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidine-1-carboxylate
CID 158982921
tert-butyl 3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 146372972
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372880
N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
tert-butyl 4-(8-aminoquinolin-5-yl)piperidine-1-carboxylate
CID 178017330
tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 146402292
tert-butyl 3-[3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 69227108
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146373107) is tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate is CN(C)S(=O)(=O)n1cc(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)c2cccnc21.
What is the InChIKey of tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is NROHVJRCFGGEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S2/c1-22(2,3)33-21(28)25-13-17(14-25)34(29,30)26-11-8-16(9-12-26)19-15-27(35(31,32)24(4)5)20-18(19)7-6-10-23-20/h6-7,10,15-17H,8-9,11-14H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146373107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).