[5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C26H36FN3O6S — CID 118386358

IUPAC[5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(CS(N)(=O)=O)c2)c2ccc(F)cc21
InChIInChI=1S/C26H36FN3O6S/c1-5-26(6-2)20-14-19(27)8-9-21(20)30(24(33)36-26)12-11-25(3,4)29-15-23(32)17-7-10-22(31)18(13-17)16-37(28,34)35/h7-10,13-14,23,29,31-32H,5-6,11-12,15-16H2,1-4H3,(H2,28,34,35)
InChIKeyZBTCOZUGZAXQOI-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.78
Rot. Bonds11

About [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

[5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 118386358) has the molecular formula C26H36FN3O6S and a molecular weight of 537.65 g/mol. Its IUPAC name is [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name[5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID118386358
Molecular FormulaC26H36FN3O6S
Molecular Weight537.65 g/mol
Exact Mass537.23
IUPAC Name[5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(CS(N)(=O)=O)c2)c2ccc(F)cc21
InChIInChI=1S/C26H36FN3O6S/c1-5-26(6-2)20-14-19(27)8-9-21(20)30(24(33)36-26)12-11-25(3,4)29-15-23(32)17-7-10-22(31)18(13-17)16-37(28,34)35/h7-10,13-14,23,29,31-32H,5-6,11-12,15-16H2,1-4H3,(H2,28,34,35)
InChIKeyZBTCOZUGZAXQOI-UHFFFAOYSA-N
XLogP3.78
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 118386358) is [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is CCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(CS(N)(=O)=O)c2)c2ccc(F)cc21.
What is the InChIKey of [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is ZBTCOZUGZAXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O6S/c1-5-26(6-2)20-14-19(27)8-9-21(20)30(24(33)36-26)12-11-25(3,4)29-15-23(32)17-7-10-22(31)18(13-17)16-37(28,34)35/h7-10,13-14,23,29,31-32H,5-6,11-12,15-16H2,1-4H3,(H2,28,34,35).
What are the key properties of [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
[5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 3.78, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[4-(4,4-diethyl-6-fluoro-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 118386358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).