tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate

C24H32N4O6S — CID 160555634

IUPACtert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cc1cc2nc(NC(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21N3O4S.C5H11NO2/c1-13-12-15-16(22(13)27(24,25)14-8-6-5-7-9-14)10-11-17(20-15)21-18(23)26-19(2,3)4;1-5(2,3)8-4(6)7/h5-12H,1-4H3,(H,20,21,23);1-3H3,(H2,6,7)
InChIKeyQYQLNCOULUFUJF-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate

tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate (PubChem CID 160555634) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate
PubChem CID160555634
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cc1cc2nc(NC(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21N3O4S.C5H11NO2/c1-13-12-15-16(22(13)27(24,25)14-8-6-5-7-9-14)10-11-17(20-15)21-18(23)26-19(2,3)4;1-5(2,3)8-4(6)7/h5-12H,1-4H3,(H,20,21,23);1-3H3,(H2,6,7)
InChIKeyQYQLNCOULUFUJF-UHFFFAOYSA-N
XLogP4.81
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(methylaminomethyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 142504316
ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159434
tert-butyl N-(4-acetylquinolin-2-yl)carbamate
CID 118689136
tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
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-[5-(aminomethyl)-6-methyl-2-pyridinyl]carbamate
CID 10681361
tert-butyl N-[6-methyl-5-[methyl(phenyl)carbamoyl]-2-pyridinyl]carbamate
CID 171471952
tert-butyl N-[6-methyl-5-(methylamino)-2-pyridinyl]carbamate
CID 19358376
tert-butyl N-(6-amino-5-fluoro-2-pyridinyl)carbamate
CID 135132369
tert-butyl N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]carbamate
CID 59166177
tert-butyl N-(7-amino-4-benzyl-3-oxoquinoxalin-2-yl)carbamate
CID 170748768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate (CID 160555634) is tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate is CC(C)(C)OC(N)=O.Cc1cc2nc(NC(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate?
The InChIKey is QYQLNCOULUFUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S.C5H11NO2/c1-13-12-15-16(22(13)27(24,25)14-8-6-5-7-9-14)10-11-17(20-15)21-18(23)26-19(2,3)4;1-5(2,3)8-4(6)7/h5-12H,1-4H3,(H,20,21,23);1-3H3,(H2,6,7).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate?
tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate has a molecular weight of 504.61 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-2-methylpyrrolo[3,2-b]pyridin-5-yl]carbamate;tert-butyl carbamate is sourced from PubChem (CID 160555634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).