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

C25H21N5O4S2 — CID 52947519

IUPACN-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIInChI=1S/C25H21N5O4S2/c1-35(31,32)29-20-7-5-6-17(10-20)24-16-28-25-23(24)12-19(14-27-25)18-11-21(15-26-13-18)30-36(33,34)22-8-3-2-4-9-22/h2-16,29-30H,1H3,(H,27,28)
InChIKeyFCBCJMFAZVSDJZ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.46
Rot. Bonds7

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

N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 52947519) has the molecular formula C25H21N5O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID52947519
Molecular FormulaC25H21N5O4S2
Molecular Weight519.61 g/mol
Exact Mass519.10
IUPAC NameN-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)c1
InChIInChI=1S/C25H21N5O4S2/c1-35(31,32)29-20-7-5-6-17(10-20)24-16-28-25-23(24)12-19(14-27-25)18-11-21(15-26-13-18)30-36(33,34)22-8-3-2-4-9-22/h2-16,29-30H,1H3,(H,27,28)
InChIKeyFCBCJMFAZVSDJZ-UHFFFAOYSA-N
XLogP4.46
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide (CID 52947519) is N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is CS(=O)(=O)Nc1cccc(-c2c[nH]c3ncc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cc23)c1.
What is the InChIKey of N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is FCBCJMFAZVSDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S2/c1-35(31,32)29-20-7-5-6-17(10-20)24-16-28-25-23(24)12-19(14-27-25)18-11-21(15-26-13-18)30-36(33,34)22-8-3-2-4-9-22/h2-16,29-30H,1H3,(H,27,28).
What are the key properties of N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide?
N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 519.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 52947519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).