N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide

C28H25F7N2O4S — CID 164623339

IUPACN-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1
InChIInChI=1S/C28H25F7N2O4S/c1-42(39,40)22-9-4-19(5-10-22)16-25(38)36-21-7-2-18(3-8-21)12-13-37-14-15-41-24-11-6-20(17-23(24)37)26(29,27(30,31)32)28(33,34)35/h2-11,17H,12-16H2,1H3,(H,36,38)
InChIKeyRSXCHDSXEOEIED-UHFFFAOYSA-N
MW618.57 g/mol
LogP6.00
Rot. Bonds8

About N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide

N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 164623339) has the molecular formula C28H25F7N2O4S and a molecular weight of 618.57 g/mol. Its IUPAC name is N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID164623339
Molecular FormulaC28H25F7N2O4S
Molecular Weight618.57 g/mol
Exact Mass618.14
IUPAC NameN-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1
InChIInChI=1S/C28H25F7N2O4S/c1-42(39,40)22-9-4-19(5-10-22)16-25(38)36-21-7-2-18(3-8-21)12-13-37-14-15-41-24-11-6-20(17-23(24)37)26(29,27(30,31)32)28(33,34)35/h2-11,17H,12-16H2,1H3,(H,36,38)
InChIKeyRSXCHDSXEOEIED-UHFFFAOYSA-N
XLogP6.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide (CID 164623339) is N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1.
What is the InChIKey of N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is RSXCHDSXEOEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N2O4S/c1-42(39,40)22-9-4-19(5-10-22)16-25(38)36-21-7-2-18(3-8-21)12-13-37-14-15-41-24-11-6-20(17-23(24)37)26(29,27(30,31)32)28(33,34)35/h2-11,17H,12-16H2,1H3,(H,36,38).
What are the key properties of N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 618.57 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 164623339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).