N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide

C27H23N3O4S — CID 52950013

IUPACN-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIInChI=1S/C27H23N3O4S/c1-33-25-12-11-19(15-26(25)34-2)24-17-29-27-23(24)14-20(16-28-27)18-7-6-8-21(13-18)30-35(31,32)22-9-4-3-5-10-22/h3-17,30H,1-2H3,(H,28,29)
InChIKeyCZLHISAYBVESEH-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.71
Rot. Bonds7

About N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide

N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide (PubChem CID 52950013) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide
PubChem CID52950013
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC NameN-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIInChI=1S/C27H23N3O4S/c1-33-25-12-11-19(15-26(25)34-2)24-17-29-27-23(24)14-20(16-28-27)18-7-6-8-21(13-18)30-35(31,32)22-9-4-3-5-10-22/h3-17,30H,1-2H3,(H,28,29)
InChIKeyCZLHISAYBVESEH-UHFFFAOYSA-N
XLogP5.71
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

AAK1-IN-21b
CID 138393295
N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 3233232
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
N-(5-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 50925576
5-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-amine
CID 52950012
3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57598055
5-(3,4-Dimethoxyphenyl)-3-(phenylethynyl)-1H-pyrrolo[2,3-b]pyridine
CID 57891796
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699896
5-(3,4-Dimethoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 59699998
3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 60155892
3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
CID 60155994
3-[[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70649115

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide (CID 52950013) is N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide is COc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC.
What is the InChIKey of N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is CZLHISAYBVESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-33-25-12-11-19(15-26(25)34-2)24-17-29-27-23(24)14-20(16-28-27)18-7-6-8-21(13-18)30-35(31,32)22-9-4-3-5-10-22/h3-17,30H,1-2H3,(H,28,29).
What are the key properties of N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide?
N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 485.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 52950013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).