methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate

C31H32FNO5S — CID 86695024

About methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate

methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (PubChem CID 86695024) has the molecular formula C31H32FNO5S and a molecular weight of 549.66 g/mol. Its IUPAC name is methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
• PubChem CID: 86695024
• Molecular Formula: C31H32FNO5S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.20
• IUPAC Name: methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate
• SMILES: COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)C(C)C)cc2)c1C
• InChI: InChI=1S/C31H32FNO5S/c1-20(2)33(19-22-6-12-27(37-4)13-7-22)39(35,36)28-14-9-23(10-15-28)31-21(3)25(17-30(34)38-5)16-24-8-11-26(32)18-29(24)31/h6-16,18,20H,17,19H2,1-5H3
• InChIKey: RZIVESUDIQNESX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?

The IUPAC name of methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate (CID 86695024) is methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?

The canonical SMILES for methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)C(C)C)cc2)c1C.

What is the InChIKey of methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?

The InChIKey is RZIVESUDIQNESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO5S/c1-20(2)33(19-22-6-12-27(37-4)13-7-22)39(35,36)28-14-9-23(10-15-28)31-21(3)25(17-30(34)38-5)16-24-8-11-26(32)18-29(24)31/h6-16,18,20H,17,19H2,1-5H3.

What are the key properties of methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate?

methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate has a molecular weight of 549.66 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-fluoro-4-[4-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86695024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).