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

C13H17Cl3F2N2O3S — CID 66976305

IUPACN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O3S.ClH/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;1H/t9-,12+;/m0./s1
InChIKeyHKVDZBFYYXOASR-PKKHVXKMSA-N
MW425.71 g/mol
LogP2.63
Rot. Bonds5

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

N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride (PubChem CID 66976305) has the molecular formula C13H17Cl3F2N2O3S and a molecular weight of 425.71 g/mol. Its IUPAC name is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
PubChem CID66976305
Molecular FormulaC13H17Cl3F2N2O3S
Molecular Weight425.71 g/mol
Exact Mass424.00
IUPAC NameN-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O3S.ClH/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;1H/t9-,12+;/m0./s1
InChIKeyHKVDZBFYYXOASR-PKKHVXKMSA-N
XLogP2.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 52.63
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]-1,1-difluoromethanesulfonamide;hydrochloride?
The IUPAC name of N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride (CID 66976305) is N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is HKVDZBFYYXOASR-PKKHVXKMSA-N. The full InChI is InChI=1S/C13H16Cl2F2N2O3S.ClH/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;1H/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;hydrochloride?
N-[[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride has a molecular weight of 425.71 g/mol, XLogP of 2.63, 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;hydrochloride is sourced from PubChem (CID 66976305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).