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

C13H17Cl2F3N2O3S — CID 66976214

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(F)F
InChIInChI=1S/C13H16ClF3N2O3S.ClH/c14-10-2-1-8(5-11(10)15)12-9(6-18-3-4-22-12)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
InChIKeyCSZZNTVYCDPXNS-CSDGMEMJSA-N
MW409.26 g/mol
LogP2.32
Rot. Bonds5

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride (PubChem CID 66976214) has the molecular formula C13H17Cl2F3N2O3S and a molecular weight of 409.26 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
PubChem CID66976214
Molecular FormulaC13H17Cl2F3N2O3S
Molecular Weight409.26 g/mol
Exact Mass408.03
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(F)F
InChIInChI=1S/C13H16ClF3N2O3S.ClH/c14-10-2-1-8(5-11(10)15)12-9(6-18-3-4-22-12)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
InChIKeyCSZZNTVYCDPXNS-CSDGMEMJSA-N
XLogP2.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride (CID 66976214) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride is Cl.O=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(F)F.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
The InChIKey is CSZZNTVYCDPXNS-CSDGMEMJSA-N. The full InChI is InChI=1S/C13H16ClF3N2O3S.ClH/c14-10-2-1-8(5-11(10)15)12-9(6-18-3-4-22-12)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-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride has a molecular weight of 409.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide;hydrochloride is sourced from PubChem (CID 66976214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).