tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate

C21H26N4O4S — CID 142504316

IUPACtert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
SMILESCNCc1cc2nc(NC(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N4O4S/c1-14-6-8-16(9-7-14)30(27,28)25-15(13-22-5)12-17-18(25)10-11-19(23-17)24-20(26)29-21(2,3)4/h6-12,22H,13H2,1-5H3,(H,23,24,26)
InChIKeyYGHYKYXCRLWRTB-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate

tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate (PubChem CID 142504316) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
PubChem CID142504316
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
SMILESCNCc1cc2nc(NC(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26N4O4S/c1-14-6-8-16(9-7-14)30(27,28)25-15(13-22-5)12-17-18(25)10-11-19(23-17)24-20(26)29-21(2,3)4/h6-12,22H,13H2,1-5H3,(H,23,24,26)
InChIKeyYGHYKYXCRLWRTB-UHFFFAOYSA-N
XLogP3.65
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate
CID 160555634
methyl 6-methoxy-1-(4-methylphenyl)sulfonyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-5-carboxylate
CID 171517975
tert-butyl N-[[6-bromo-5-methoxy-1-(4-methylphenyl)sulfonylindol-2-yl]methyl]carbamate
CID 171518563
tert-butyl N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamate
CID 58009926
tert-butyl N-[6-methyl-5-(methylamino)-2-pyridinyl]carbamate
CID 19358376
2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538349
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964
tert-butyl N-(4-chloro-6-methylquinolin-2-yl)carbamate
CID 14991373
tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]carbamate
CID 59166177
tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86662084
ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159434
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate (CID 142504316) is tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate is CNCc1cc2nc(NC(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate?
The InChIKey is YGHYKYXCRLWRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-6-8-16(9-7-14)30(27,28)25-15(13-22-5)12-17-18(25)10-11-19(23-17)24-20(26)29-21(2,3)4/h6-12,22H,13H2,1-5H3,(H,23,24,26).
What are the key properties of tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate?
tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 142504316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).