N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide

C21H13ClF2N4O3S — CID 88990527

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide (PubChem CID 88990527) has the molecular formula C21H13ClF2N4O3S and a molecular weight of 474.88 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide
• PubChem CID: 88990527
• Molecular Formula: C21H13ClF2N4O3S
• Molecular Weight: 474.88 g/mol
• Exact Mass: 474.04
• IUPAC Name: N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide
• SMILES: [H]/N=C1\C=CC(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)=CC1=C
• InChI: InChI=1S/C21H13ClF2N4O3S/c1-10-6-12(2-4-16(10)25)32(30,31)28-17-5-3-15(23)18(19(17)24)20(29)14-9-27-21-13(14)7-11(22)8-26-21/h2-9,25,28H,1H2,(H,26,27)/b25-16+
• InChIKey: MTCQVHPZLOMEBX-PCLIKHOPSA-N
• XLogP: 4.50
• TPSA: 115.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.88
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide?

The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide (CID 88990527) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide.

What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide?

The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide is [H]/N=C1\C=CC(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)=CC1=C.

What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide?

The InChIKey is MTCQVHPZLOMEBX-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H13ClF2N4O3S/c1-10-6-12(2-4-16(10)25)32(30,31)28-17-5-3-15(23)18(19(17)24)20(29)14-9-27-21-13(14)7-11(22)8-26-21/h2-9,25,28H,1H2,(H,26,27)/b25-16+.

What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide?

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 474.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 88990527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).