N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide

C24H22N4O5S — CID 162655696

IUPACN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C24H22N4O5S/c1-4-34(30,31)28-21-8-6-5-7-20(21)26-22-10-9-18-19(14-25-24(18)27-22)23(29)15-11-16(32-2)13-17(12-15)33-3/h4-14,28H,1H2,2-3H3,(H2,25,26,27)
InChIKeyQHIAVSCMZIJUFF-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.44
Rot. Bonds9

About N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide

N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide (PubChem CID 162655696) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide
PubChem CID162655696
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C24H22N4O5S/c1-4-34(30,31)28-21-8-6-5-7-20(21)26-22-10-9-18-19(14-25-24(18)27-22)23(29)15-11-16(32-2)13-17(12-15)33-3/h4-14,28H,1H2,2-3H3,(H2,25,26,27)
InChIKeyQHIAVSCMZIJUFF-UHFFFAOYSA-N
XLogP4.44
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide?
The IUPAC name of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide (CID 162655696) is N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide?
The canonical SMILES for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1.
What is the InChIKey of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide?
The InChIKey is QHIAVSCMZIJUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-4-34(30,31)28-21-8-6-5-7-20(21)26-22-10-9-18-19(14-25-24(18)27-22)23(29)15-11-16(32-2)13-17(12-15)33-3/h4-14,28H,1H2,2-3H3,(H2,25,26,27).
What are the key properties of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide?
N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]ethenesulfonamide is sourced from PubChem (CID 162655696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).