1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine

C24H25N5O2S — CID 67346810

IUPAC1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H25N5O2S/c25-22-15-26-24-21(12-14-29(24)32(30,31)20-9-5-2-6-10-20)23(22)27-19-11-13-28(17-19)16-18-7-3-1-4-8-18/h1-10,12,14-15,19H,11,13,16-17,25H2,(H,26,27)
InChIKeyDJRRHMFHAICTME-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.54
Rot. Bonds6

About 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine

1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine (PubChem CID 67346810) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
PubChem CID67346810
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
SMILESNc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H25N5O2S/c25-22-15-26-24-21(12-14-29(24)32(30,31)20-9-5-2-6-10-20)23(22)27-19-11-13-28(17-19)16-18-7-3-1-4-8-18/h1-10,12,14-15,19H,11,13,16-17,25H2,(H,26,27)
InChIKeyDJRRHMFHAICTME-UHFFFAOYSA-N
XLogP3.54
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
The IUPAC name of 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine (CID 67346810) is 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
The canonical SMILES for 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine is Nc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
The InChIKey is DJRRHMFHAICTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c25-22-15-26-24-21(12-14-29(24)32(30,31)20-9-5-2-6-10-20)23(22)27-19-11-13-28(17-19)16-18-7-3-1-4-8-18/h1-10,12,14-15,19H,11,13,16-17,25H2,(H,26,27).
What are the key properties of 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine?
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine has a molecular weight of 447.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine is sourced from PubChem (CID 67346810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).