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

C13H16Cl2F2N2O4S — CID 67123956

IUPACN-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@]1(O)CNCCOC1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O4S/c14-9-2-1-8(5-10(9)15)11-13(20,6-18-3-4-23-11)7-19-24(21,22)12(16)17/h1-2,5,11-12,18-20H,3-4,6-7H2/t11?,13-/m0/s1
InChIKeyQRYGJFAGYOEDJG-YUZLPWPTSA-N
MW405.25 g/mol
LogP1.53
Rot. Bonds5

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

N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide (PubChem CID 67123956) has the molecular formula C13H16Cl2F2N2O4S and a molecular weight of 405.25 g/mol. Its IUPAC name is N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
PubChem CID67123956
Molecular FormulaC13H16Cl2F2N2O4S
Molecular Weight405.25 g/mol
Exact Mass404.02
IUPAC NameN-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@]1(O)CNCCOC1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O4S/c14-9-2-1-8(5-10(9)15)11-13(20,6-18-3-4-23-11)7-19-24(21,22)12(16)17/h1-2,5,11-12,18-20H,3-4,6-7H2/t11?,13-/m0/s1
InChIKeyQRYGJFAGYOEDJG-YUZLPWPTSA-N
XLogP1.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide (CID 67123956) is N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide is O=S(=O)(NC[C@@]1(O)CNCCOC1c1ccc(Cl)c(Cl)c1)C(F)F.
What is the InChIKey of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide?
The InChIKey is QRYGJFAGYOEDJG-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H16Cl2F2N2O4S/c14-9-2-1-8(5-10(9)15)11-13(20,6-18-3-4-23-11)7-19-24(21,22)12(16)17/h1-2,5,11-12,18-20H,3-4,6-7H2/t11?,13-/m0/s1.
What are the key properties of N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide?
N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide has a molecular weight of 405.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 67123956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).