6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane

C15H16F2N2O4S — CID 167916601

IUPAC6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane
SMILESO=S(=O)(Cc1cc(-c2ccccc2)no1)N1CCOCC(F)(F)C1
InChIInChI=1S/C15H16F2N2O4S/c16-15(17)10-19(6-7-22-11-15)24(20,21)9-13-8-14(18-23-13)12-4-2-1-3-5-12/h1-5,8H,6-7,9-11H2
InChIKeySSPZOFIZEBBOGP-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.14
Rot. Bonds4

About 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane

6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane (PubChem CID 167916601) has the molecular formula C15H16F2N2O4S and a molecular weight of 358.37 g/mol. Its IUPAC name is 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane.

Molecular Properties

Compound Name6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane
PubChem CID167916601
Molecular FormulaC15H16F2N2O4S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane
SMILESO=S(=O)(Cc1cc(-c2ccccc2)no1)N1CCOCC(F)(F)C1
InChIInChI=1S/C15H16F2N2O4S/c16-15(17)10-19(6-7-22-11-15)24(20,21)9-13-8-14(18-23-13)12-4-2-1-3-5-12/h1-5,8H,6-7,9-11H2
InChIKeySSPZOFIZEBBOGP-UHFFFAOYSA-N
XLogP2.14
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane?
The IUPAC name of 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane (CID 167916601) is 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane.
What is the SMILES notation for 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane?
The canonical SMILES for 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane is O=S(=O)(Cc1cc(-c2ccccc2)no1)N1CCOCC(F)(F)C1.
What is the InChIKey of 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane?
The InChIKey is SSPZOFIZEBBOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O4S/c16-15(17)10-19(6-7-22-11-15)24(20,21)9-13-8-14(18-23-13)12-4-2-1-3-5-12/h1-5,8H,6-7,9-11H2.
What are the key properties of 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane?
6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane has a molecular weight of 358.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-4-[(3-phenyl-1,2-oxazol-5-yl)methylsulfonyl]-1,4-oxazepane is sourced from PubChem (CID 167916601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).