2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate

C20H22ClN3O4S — CID 90748027

IUPAC2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCc1cn(S(=O)(=O)c2ccccc2Cl)c2cccnc12
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)23-19(25)28-12-10-14-13-24(16-8-6-11-22-18(14)16)29(26,27)17-9-5-4-7-15(17)21/h4-9,11,13H,10,12H2,1-3H3,(H,23,25)
InChIKeyHQYBSHFUGOJHJS-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.99
Rot. Bonds5

About 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate

2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate (PubChem CID 90748027) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate
PubChem CID90748027
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCc1cn(S(=O)(=O)c2ccccc2Cl)c2cccnc12
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)23-19(25)28-12-10-14-13-24(16-8-6-11-22-18(14)16)29(26,27)17-9-5-4-7-15(17)21/h4-9,11,13H,10,12H2,1-3H3,(H,23,25)
InChIKeyHQYBSHFUGOJHJS-UHFFFAOYSA-N
XLogP3.99
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate (CID 90748027) is 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCc1cn(S(=O)(=O)c2ccccc2Cl)c2cccnc12.
What is the InChIKey of 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate?
The InChIKey is HQYBSHFUGOJHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-20(2,3)23-19(25)28-12-10-14-13-24(16-8-6-11-22-18(14)16)29(26,27)17-9-5-4-7-15(17)21/h4-9,11,13H,10,12H2,1-3H3,(H,23,25).
What are the key properties of 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate?
2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate has a molecular weight of 435.93 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 90748027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).