tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate

C29H32N4O6S2 — CID 59744464

IUPACtert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32N4O6S2/c1-29(2,3)39-28(34)31-20-22-19-26-25(21-11-13-24(14-12-21)40(35,36)32-17-7-8-18-32)15-16-30-27(26)33(22)41(37,38)23-9-5-4-6-10-23/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,31,34)
InChIKeyUOWKKFQUFLYCED-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate

tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (PubChem CID 59744464) has the molecular formula C29H32N4O6S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
PubChem CID59744464
Molecular FormulaC29H32N4O6S2
Molecular Weight596.73 g/mol
Exact Mass596.18
IUPAC Nametert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32N4O6S2/c1-29(2,3)39-28(34)31-20-22-19-26-25(21-11-13-24(14-12-21)40(35,36)32-17-7-8-18-32)15-16-30-27(26)33(22)41(37,38)23-9-5-4-6-10-23/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,31,34)
InChIKeyUOWKKFQUFLYCED-UHFFFAOYSA-N
XLogP4.75
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (CID 59744464) is tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
The InChIKey is UOWKKFQUFLYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S2/c1-29(2,3)39-28(34)31-20-22-19-26-25(21-11-13-24(14-12-21)40(35,36)32-17-7-8-18-32)15-16-30-27(26)33(22)41(37,38)23-9-5-4-6-10-23/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate has a molecular weight of 596.73 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate is sourced from PubChem (CID 59744464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).