N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide

C27H28F2N2O4S — CID 134514550

About N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide (PubChem CID 134514550) has the molecular formula C27H28F2N2O4S and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide
• PubChem CID: 134514550
• Molecular Formula: C27H28F2N2O4S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2C=CC(C)[C@H](C)C3)c1
• InChI: InChI=1S/C27H28F2N2O4S/c1-5-36(33,34)30-19-8-11-25(35-26-10-7-18(28)13-24(26)29)21(14-19)23-15-31(4)27(32)22-12-17(3)16(2)6-9-20(22)23/h6-11,13-17,30H,5,12H2,1-4H3/t16?,17-/m1/s1
• InChIKey: SEMQTKLEXDOEHH-ZYMOGRSISA-N
• XLogP: 5.73
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide (CID 134514550) is N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3c2C=CC(C)[C@H](C)C3)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide?

The InChIKey is SEMQTKLEXDOEHH-ZYMOGRSISA-N. The full InChI is InChI=1S/C27H28F2N2O4S/c1-5-36(33,34)30-19-8-11-25(35-26-10-7-18(28)13-24(26)29)21(14-19)23-15-31(4)27(32)22-12-17(3)16(2)6-9-20(22)23/h6-11,13-17,30H,5,12H2,1-4H3/t16?,17-/m1/s1.

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide?

N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 514.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 134514550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).