N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide

C26H20N4O5S2 — CID 66646819

IUPACN-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5cccnc5)c4)c3c2)c1
InChIInChI=1S/C26H20N4O5S2/c1-36(32,33)21-8-3-5-17(12-21)19-13-23-24(16-29-26(23)28-14-19)25(31)18-6-2-7-20(11-18)30-37(34,35)22-9-4-10-27-15-22/h2-16,30H,1H3,(H,28,29)
InChIKeyQWDNBMIMFIYEOX-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.06
Rot. Bonds7

About N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide

N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide (PubChem CID 66646819) has the molecular formula C26H20N4O5S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
PubChem CID66646819
Molecular FormulaC26H20N4O5S2
Molecular Weight532.60 g/mol
Exact Mass532.09
IUPAC NameN-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5cccnc5)c4)c3c2)c1
InChIInChI=1S/C26H20N4O5S2/c1-36(32,33)21-8-3-5-17(12-21)19-13-23-24(16-29-26(23)28-14-19)25(31)18-6-2-7-20(11-18)30-37(34,35)22-9-4-10-27-15-22/h2-16,30H,1H3,(H,28,29)
InChIKeyQWDNBMIMFIYEOX-UHFFFAOYSA-N
XLogP4.06
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide (CID 66646819) is N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide is CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5cccnc5)c4)c3c2)c1.
What is the InChIKey of N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is QWDNBMIMFIYEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S2/c1-36(32,33)21-8-3-5-17(12-21)19-13-23-24(16-29-26(23)28-14-19)25(31)18-6-2-7-20(11-18)30-37(34,35)22-9-4-10-27-15-22/h2-16,30H,1H3,(H,28,29).
What are the key properties of N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?
N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 532.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66646819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).