N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C13H15Cl2F3N2O3S — CID 67123364

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H15Cl2F3N2O3S/c14-10-2-1-8(5-11(10)15)12-9(6-19-3-4-23-12)7-20-24(21,22)13(16,17)18/h1-2,5,9,12,19-20H,3-4,6-7H2/t9-,12-/m0/s1
InChIKeyHWQQRJSDGPQGKY-CABZTGNLSA-N
MW407.24 g/mol
LogP2.71
Rot. Bonds4

About N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 67123364) has the molecular formula C13H15Cl2F3N2O3S and a molecular weight of 407.24 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID67123364
Molecular FormulaC13H15Cl2F3N2O3S
Molecular Weight407.24 g/mol
Exact Mass406.01
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H15Cl2F3N2O3S/c14-10-2-1-8(5-11(10)15)12-9(6-19-3-4-23-12)7-20-24(21,22)13(16,17)18/h1-2,5,9,12,19-20H,3-4,6-7H2/t9-,12-/m0/s1
InChIKeyHWQQRJSDGPQGKY-CABZTGNLSA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 67123364) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is HWQQRJSDGPQGKY-CABZTGNLSA-N. The full InChI is InChI=1S/C13H15Cl2F3N2O3S/c14-10-2-1-8(5-11(10)15)12-9(6-19-3-4-23-12)7-20-24(21,22)13(16,17)18/h1-2,5,9,12,19-20H,3-4,6-7H2/t9-,12-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 407.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 67123364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).