7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C25H27F3N2O5S — CID 10007026

IUPAC7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCc1cn(CC(O)(CC(C)(C)c2cc(S(N)(=O)=O)cc3c2OCC3)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C25H27F3N2O5S/c1-15-12-30(20-7-5-4-6-18(20)21(15)31)14-24(32,25(26,27)28)13-23(2,3)19-11-17(36(29,33)34)10-16-8-9-35-22(16)19/h4-7,10-12,32H,8-9,13-14H2,1-3H3,(H2,29,33,34)
InChIKeyQFXFGMIQPVCRNA-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.55
Rot. Bonds6

About 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide

7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 10007026) has the molecular formula C25H27F3N2O5S and a molecular weight of 524.56 g/mol. Its IUPAC name is 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID10007026
Molecular FormulaC25H27F3N2O5S
Molecular Weight524.56 g/mol
Exact Mass524.16
IUPAC Name7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCc1cn(CC(O)(CC(C)(C)c2cc(S(N)(=O)=O)cc3c2OCC3)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C25H27F3N2O5S/c1-15-12-30(20-7-5-4-6-18(20)21(15)31)14-24(32,25(26,27)28)13-23(2,3)19-11-17(36(29,33)34)10-16-8-9-35-22(16)19/h4-7,10-12,32H,8-9,13-14H2,1-3H3,(H2,29,33,34)
InChIKeyQFXFGMIQPVCRNA-UHFFFAOYSA-N
XLogP3.55
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 10007026) is 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is Cc1cn(CC(O)(CC(C)(C)c2cc(S(N)(=O)=O)cc3c2OCC3)C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is QFXFGMIQPVCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5S/c1-15-12-30(20-7-5-4-6-18(20)21(15)31)14-24(32,25(26,27)28)13-23(2,3)19-11-17(36(29,33)34)10-16-8-9-35-22(16)19/h4-7,10-12,32H,8-9,13-14H2,1-3H3,(H2,29,33,34).
What are the key properties of 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 524.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-4-oxoquinolin-1-yl)methyl]pentan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 10007026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).