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

C13H16Cl3F3N2O3S — CID 87222318

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H15Cl2F3N2O3S.ClH/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;1H/t9-,12-;/m0./s1
InChIKeyZYDYXXVARLRFPX-CSDGMEMJSA-N
MW443.70 g/mol
LogP3.13
Rot. Bonds4

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

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride (PubChem CID 87222318) has the molecular formula C13H16Cl3F3N2O3S and a molecular weight of 443.70 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
PubChem CID87222318
Molecular FormulaC13H16Cl3F3N2O3S
Molecular Weight443.70 g/mol
Exact Mass441.99
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H15Cl2F3N2O3S.ClH/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;1H/t9-,12-;/m0./s1
InChIKeyZYDYXXVARLRFPX-CSDGMEMJSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.70
LogP ≤ 53.13
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;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride (CID 87222318) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is ZYDYXXVARLRFPX-CSDGMEMJSA-N. The full InChI is InChI=1S/C13H15Cl2F3N2O3S.ClH/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;1H/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;hydrochloride?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride has a molecular weight of 443.70 g/mol, XLogP of 3.13, 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;hydrochloride is sourced from PubChem (CID 87222318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).