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

C13H16Cl2F2N2O3S — CID 66976306

IUPACN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O3S/c14-10-2-1-8(5-11(10)15)9-6-18-3-4-22-12(9)7-19-23(20,21)13(16)17/h1-2,5,9,12-13,18-19H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyIFWLDVYBWLEUPG-JOYOIKCWSA-N
MW389.25 g/mol
LogP2.21
Rot. Bonds5

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

N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide (PubChem CID 66976306) has the molecular formula C13H16Cl2F2N2O3S and a molecular weight of 389.25 g/mol. Its IUPAC name is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide
PubChem CID66976306
Molecular FormulaC13H16Cl2F2N2O3S
Molecular Weight389.25 g/mol
Exact Mass388.02
IUPAC NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O3S/c14-10-2-1-8(5-11(10)15)9-6-18-3-4-22-12(9)7-19-23(20,21)13(16)17/h1-2,5,9,12-13,18-19H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyIFWLDVYBWLEUPG-JOYOIKCWSA-N
XLogP2.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide (CID 66976306) is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide is O=S(=O)(NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1)C(F)F.
What is the InChIKey of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide?
The InChIKey is IFWLDVYBWLEUPG-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16Cl2F2N2O3S/c14-10-2-1-8(5-11(10)15)9-6-18-3-4-22-12(9)7-19-23(20,21)13(16)17/h1-2,5,9,12-13,18-19H,3-4,6-7H2/t9-,12+/m0/s1.
What are the key properties of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide?
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide has a molecular weight of 389.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 66976306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).