N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide

C14H17Cl2F3N2O3S — CID 66976460

IUPACN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2F3N2O3S/c15-11-2-1-9(5-12(11)16)10-6-20-3-4-24-13(10)7-21-25(22,23)8-14(17,18)19/h1-2,5,10,13,20-21H,3-4,6-8H2/t10-,13+/m0/s1
InChIKeyRCKSCFHYUOEOJL-GXFFZTMASA-N
MW421.27 g/mol
LogP2.55
Rot. Bonds5

About N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide

N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 66976460) has the molecular formula C14H17Cl2F3N2O3S and a molecular weight of 421.27 g/mol. Its IUPAC name is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID66976460
Molecular FormulaC14H17Cl2F3N2O3S
Molecular Weight421.27 g/mol
Exact Mass420.03
IUPAC NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2F3N2O3S/c15-11-2-1-9(5-12(11)16)10-6-20-3-4-24-13(10)7-21-25(22,23)8-14(17,18)19/h1-2,5,10,13,20-21H,3-4,6-8H2/t10-,13+/m0/s1
InChIKeyRCKSCFHYUOEOJL-GXFFZTMASA-N
XLogP2.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Related Compounds

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
CID 66976214
N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
CID 66976227
N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976228
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
CID 66976305
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976306
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 67123364
N-[[(6S)-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 67123956
N-[[6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 77244511
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 77284402
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1,1-trifluoromethanesulfonamide;hydrochloride
CID 87222318
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride
CID 87222358

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide (CID 66976460) is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is RCKSCFHYUOEOJL-GXFFZTMASA-N. The full InChI is InChI=1S/C14H17Cl2F3N2O3S/c15-11-2-1-9(5-12(11)16)10-6-20-3-4-24-13(10)7-21-25(22,23)8-14(17,18)19/h1-2,5,10,13,20-21H,3-4,6-8H2/t10-,13+/m0/s1.
What are the key properties of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide?
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 421.27 g/mol, XLogP of 2.55, 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]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 66976460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).