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

C13H17Cl3F2N2O4S — CID 66976227

IUPACN-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1(O)CNCCOC1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O4S.ClH/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;1H
InChIKeyYIGIERJQANHEFS-UHFFFAOYSA-N
MW441.71 g/mol
LogP1.95
Rot. Bonds5

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

N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride (PubChem CID 66976227) has the molecular formula C13H17Cl3F2N2O4S and a molecular weight of 441.71 g/mol. Its IUPAC name is N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
PubChem CID66976227
Molecular FormulaC13H17Cl3F2N2O4S
Molecular Weight441.71 g/mol
Exact Mass439.99
IUPAC NameN-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCC1(O)CNCCOC1c1ccc(Cl)c(Cl)c1)C(F)F
InChIInChI=1S/C13H16Cl2F2N2O4S.ClH/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;1H
InChIKeyYIGIERJQANHEFS-UHFFFAOYSA-N
XLogP1.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The IUPAC name of N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride (CID 66976227) is N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride is Cl.O=S(=O)(NCC1(O)CNCCOC1c1ccc(Cl)c(Cl)c1)C(F)F.
What is the InChIKey of N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The InChIKey is YIGIERJQANHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2F2N2O4S.ClH/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;1H.
What are the key properties of N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride has a molecular weight of 441.71 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride is sourced from PubChem (CID 66976227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).