7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide

C12H16ClFN2O3S — CID 123790451

IUPAC7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide
SMILESCC1CN(S(N)(=O)=O)CCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O3S/c1-8-7-16(20(15,17)18)4-5-19-12(8)9-2-3-11(14)10(13)6-9/h2-3,6,8,12H,4-5,7H2,1H3,(H2,15,17,18)
InChIKeyYXFYIJJIZFJWHU-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.69
Rot. Bonds2

About 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide

7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide (PubChem CID 123790451) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide
PubChem CID123790451
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide
SMILESCC1CN(S(N)(=O)=O)CCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O3S/c1-8-7-16(20(15,17)18)4-5-19-12(8)9-2-3-11(14)10(13)6-9/h2-3,6,8,12H,4-5,7H2,1H3,(H2,15,17,18)
InChIKeyYXFYIJJIZFJWHU-UHFFFAOYSA-N
XLogP1.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide (CID 123790451) is 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide is CC1CN(S(N)(=O)=O)CCOC1c1ccc(F)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide?
The InChIKey is YXFYIJJIZFJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-8-7-16(20(15,17)18)4-5-19-12(8)9-2-3-11(14)10(13)6-9/h2-3,6,8,12H,4-5,7H2,1H3,(H2,15,17,18).
What are the key properties of 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide?
7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-6-methyl-1,4-oxazepane-4-sulfonamide is sourced from PubChem (CID 123790451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).