1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea

C27H24F2N4O4S — CID 166708627

About 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea

1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea (PubChem CID 166708627) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea.

Molecular Properties

• Compound Name: 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea
• PubChem CID: 166708627
• Molecular Formula: C27H24F2N4O4S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.15
• IUPAC Name: 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea
• SMILES: COc1ccc(F)cc1S(=O)(=O)NC(=O)NCC(F)=C1CCCc2cnn(-c3ccc4ccccc4c3)c21
• InChI: InChI=1S/C27H24F2N4O4S/c1-37-24-12-10-20(28)14-25(24)38(35,36)32-27(34)30-16-23(29)22-8-4-7-19-15-31-33(26(19)22)21-11-9-17-5-2-3-6-18(17)13-21/h2-3,5-6,9-15H,4,7-8,16H2,1H3,(H2,30,32,34)
• InChIKey: OVKXXTLGQZLVAY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?

The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea (CID 166708627) is 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea.

What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?

The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea is COc1ccc(F)cc1S(=O)(=O)NC(=O)NCC(F)=C1CCCc2cnn(-c3ccc4ccccc4c3)c21.

What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?

The InChIKey is OVKXXTLGQZLVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-37-24-12-10-20(28)14-25(24)38(35,36)32-27(34)30-16-23(29)22-8-4-7-19-15-31-33(26(19)22)21-11-9-17-5-2-3-6-18(17)13-21/h2-3,5-6,9-15H,4,7-8,16H2,1H3,(H2,30,32,34).

What are the key properties of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea?

1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea has a molecular weight of 538.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-3-[2-fluoro-2-(1-naphthalen-2-yl-5,6-dihydro-4H-indazol-7-ylidene)ethyl]urea is sourced from PubChem (CID 166708627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).