tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate

C23H27N3O4S — CID 138973947

IUPACtert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25-12-9-17(10-13-25)19-15-18-11-14-26(21(18)24-16-19)31(28,29)20-7-5-4-6-8-20/h4-8,11,14-17H,9-10,12-13H2,1-3H3
InChIKeyYNOJAFHQIQCBNO-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate (PubChem CID 138973947) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
PubChem CID138973947
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nametert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25-12-9-17(10-13-25)19-15-18-11-14-26(21(18)24-16-19)31(28,29)20-7-5-4-6-8-20/h4-8,11,14-17H,9-10,12-13H2,1-3H3
InChIKeyYNOJAFHQIQCBNO-UHFFFAOYSA-N
XLogP4.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67344393
tert-butyl 4-[10-(benzenesulfonyl)-4-[(4-hydroxypiperidin-1-yl)methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343415
tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 67346675
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-tert-butylcarbamic acid
CID 134279692
tert-butyl (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155123125
tert-butyl 4-[5-chloro-6-[(5-methylsulfonylindol-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 50996948
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate (CID 138973947) is tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate?
The InChIKey is YNOJAFHQIQCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25-12-9-17(10-13-25)19-15-18-11-14-26(21(18)24-16-19)31(28,29)20-7-5-4-6-8-20/h4-8,11,14-17H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138973947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).