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

C14H18Cl3F3N2O3S — CID 87222358

IUPACN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CC(F)(F)F)NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2F3N2O3S.ClH/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;1H/t10-,13+;/m0./s1
InChIKeyPQKGHDOPCNMNBL-SMDQHNSPSA-N
MW457.73 g/mol
LogP2.97
Rot. Bonds5

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

N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride (PubChem CID 87222358) has the molecular formula C14H18Cl3F3N2O3S and a molecular weight of 457.73 g/mol. Its IUPAC name is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride
PubChem CID87222358
Molecular FormulaC14H18Cl3F3N2O3S
Molecular Weight457.73 g/mol
Exact Mass456.01
IUPAC NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CC(F)(F)F)NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2F3N2O3S.ClH/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;1H/t10-,13+;/m0./s1
InChIKeyPQKGHDOPCNMNBL-SMDQHNSPSA-N
XLogP2.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride (CID 87222358) is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is PQKGHDOPCNMNBL-SMDQHNSPSA-N. The full InChI is InChI=1S/C14H17Cl2F3N2O3S.ClH/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;1H/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;hydrochloride?
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide;hydrochloride has a molecular weight of 457.73 g/mol, XLogP of 2.97, 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;hydrochloride is sourced from PubChem (CID 87222358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).