2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide

C24H21ClFN3O4S — CID 23987621

About 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide

2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide (PubChem CID 23987621) has the molecular formula C24H21ClFN3O4S and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
• PubChem CID: 23987621
• Molecular Formula: C24H21ClFN3O4S
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1c(F)cccc1Cl
• InChI: InChI=1S/C24H21ClFN3O4S/c25-19-3-1-4-20(26)23(19)24(31)27-17-7-9-18(10-8-17)34(32,33)28-12-15-11-16(14-28)21-5-2-6-22(30)29(21)13-15/h1-10,15-16H,11-14H2,(H,27,31)
• InChIKey: CIGNDTAIYRTLGF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

The IUPAC name of 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide (CID 23987621) is 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1c(F)cccc1Cl.

What is the InChIKey of 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

The InChIKey is CIGNDTAIYRTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4S/c25-19-3-1-4-20(26)23(19)24(31)27-17-7-9-18(10-8-17)34(32,33)28-12-15-11-16(14-28)21-5-2-6-22(30)29(21)13-15/h1-10,15-16H,11-14H2,(H,27,31).

What are the key properties of 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide has a molecular weight of 501.97 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide is sourced from PubChem (CID 23987621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).