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

C26H22N4O4S — CID 50925576

IUPACN-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-33-24-9-8-17(12-25(24)34-2)23-16-29-26-22(23)11-19(14-28-26)18-10-20(15-27-13-18)30-35(31,32)21-6-4-3-5-7-21/h3-16,30H,1-2H3,(H,28,29)
InChIKeyUNMOFIMYKFXMJC-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.11
Rot. Bonds7

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

N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 50925576) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID50925576
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC NameN-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIInChI=1S/C26H22N4O4S/c1-33-24-9-8-17(12-25(24)34-2)23-16-29-26-22(23)11-19(14-28-26)18-10-20(15-27-13-18)30-35(31,32)21-6-4-3-5-7-21/h3-16,30H,1-2H3,(H,28,29)
InChIKeyUNMOFIMYKFXMJC-UHFFFAOYSA-N
XLogP5.11
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (CID 50925576) is N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is COc1ccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC.
What is the InChIKey of N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is UNMOFIMYKFXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-24-9-8-17(12-25(24)34-2)23-16-29-26-22(23)11-19(14-28-26)18-10-20(15-27-13-18)30-35(31,32)21-6-4-3-5-7-21/h3-16,30H,1-2H3,(H,28,29).
What are the key properties of N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 486.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 50925576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).