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

C13H16ClF3N2O3S — CID 66976020

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(F)F
InChIInChI=1S/C13H16ClF3N2O3S/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/t9-,12-/m0/s1
InChIKeyMPJIKGZVLGLDPG-CABZTGNLSA-N
MW372.80 g/mol
LogP1.90
Rot. Bonds5

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide (PubChem CID 66976020) has the molecular formula C13H16ClF3N2O3S and a molecular weight of 372.80 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
PubChem CID66976020
Molecular FormulaC13H16ClF3N2O3S
Molecular Weight372.80 g/mol
Exact Mass372.05
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(F)F
InChIInChI=1S/C13H16ClF3N2O3S/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/t9-,12-/m0/s1
InChIKeyMPJIKGZVLGLDPG-CABZTGNLSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
CID 66975643
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide;hydrochloride
CID 90120413
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methylamino]-(oxolan-3-yl)methanol
CID 123795880
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-benzoxazol-2-amine;dihydrochloride
CID 66976713
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
CID 66975284
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride
CID 66976536

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?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide (CID 66976020) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide is 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?
The InChIKey is MPJIKGZVLGLDPG-CABZTGNLSA-N. The full InChI is InChI=1S/C13H16ClF3N2O3S/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/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?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide has a molecular weight of 372.80 g/mol, XLogP of 1.90, 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 is sourced from PubChem (CID 66976020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).