4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide

C20H14Cl2FN3O3S — CID 70214412

IUPAC4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESO=C(C1=CC(NS(=O)(=O)c2ccc(Cl)cc2)CC=C1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H14Cl2FN3O3S/c21-11-1-4-14(5-2-11)30(28,29)26-13-3-6-18(23)16(8-13)19(27)17-10-25-20-15(17)7-12(22)9-24-20/h1-2,4-10,13,26H,3H2,(H,24,25)
InChIKeyDDACVWLYSRHVSU-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.58
Rot. Bonds5

About 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide

4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide (PubChem CID 70214412) has the molecular formula C20H14Cl2FN3O3S and a molecular weight of 466.32 g/mol. Its IUPAC name is 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide
PubChem CID70214412
Molecular FormulaC20H14Cl2FN3O3S
Molecular Weight466.32 g/mol
Exact Mass465.01
IUPAC Name4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESO=C(C1=CC(NS(=O)(=O)c2ccc(Cl)cc2)CC=C1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H14Cl2FN3O3S/c21-11-1-4-14(5-2-11)30(28,29)26-13-3-6-18(23)16(8-13)19(27)17-10-25-20-15(17)7-12(22)9-24-20/h1-2,4-10,13,26H,3H2,(H,24,25)
InChIKeyDDACVWLYSRHVSU-UHFFFAOYSA-N
XLogP4.58
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide (CID 70214412) is 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide is O=C(C1=CC(NS(=O)(=O)c2ccc(Cl)cc2)CC=C1F)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The InChIKey is DDACVWLYSRHVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O3S/c21-11-1-4-14(5-2-11)30(28,29)26-13-3-6-18(23)16(8-13)19(27)17-10-25-20-15(17)7-12(22)9-24-20/h1-2,4-10,13,26H,3H2,(H,24,25).
What are the key properties of 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide?
4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide has a molecular weight of 466.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 70214412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).