4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide

C23H23F4N3O6S — CID 10209262

IUPAC4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3NS(C)(=O)=O)C(F)(F)F)cc12
InChIInChI=1S/C23H23F4N3O6S/c1-12-16-10-14(6-7-15(16)19(31)36-29-12)28-20(32)22(33,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)30-37(4,34)35/h5-10,30,33H,11H2,1-4H3,(H,28,32)
InChIKeyKXKKQIULKVXSEC-UHFFFAOYSA-N
MW545.51 g/mol
LogP3.61
Rot. Bonds7

About 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide

4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide (PubChem CID 10209262) has the molecular formula C23H23F4N3O6S and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
PubChem CID10209262
Molecular FormulaC23H23F4N3O6S
Molecular Weight545.51 g/mol
Exact Mass545.12
IUPAC Name4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3NS(C)(=O)=O)C(F)(F)F)cc12
InChIInChI=1S/C23H23F4N3O6S/c1-12-16-10-14(6-7-15(16)19(31)36-29-12)28-20(32)22(33,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)30-37(4,34)35/h5-10,30,33H,11H2,1-4H3,(H,28,32)
InChIKeyKXKKQIULKVXSEC-UHFFFAOYSA-N
XLogP3.61
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The IUPAC name of 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide (CID 10209262) is 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The canonical SMILES for 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3NS(C)(=O)=O)C(F)(F)F)cc12.
What is the InChIKey of 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
The InChIKey is KXKKQIULKVXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O6S/c1-12-16-10-14(6-7-15(16)19(31)36-29-12)28-20(32)22(33,23(25,26)27)11-21(2,3)17-9-13(24)5-8-18(17)30-37(4,34)35/h5-10,30,33H,11H2,1-4H3,(H,28,32).
What are the key properties of 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide?
4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide has a molecular weight of 545.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(methanesulfonamido)phenyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 10209262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).