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

C13H19ClFN3O3S — CID 66975334

IUPAC1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine
SMILESCNS(=O)(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN3O3S/c1-16-22(19,20)18-8-10-7-17-4-5-21-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyHXOBZBADHSONFI-ZWNOBZJWSA-N
MW351.83 g/mol
LogP0.81
Rot. Bonds5

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

1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine (PubChem CID 66975334) has the molecular formula C13H19ClFN3O3S and a molecular weight of 351.83 g/mol. Its IUPAC name is 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine.

Molecular Properties

Compound Name1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine
PubChem CID66975334
Molecular FormulaC13H19ClFN3O3S
Molecular Weight351.83 g/mol
Exact Mass351.08
IUPAC Name1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine
SMILESCNS(=O)(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN3O3S/c1-16-22(19,20)18-8-10-7-17-4-5-21-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyHXOBZBADHSONFI-ZWNOBZJWSA-N
XLogP0.81
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine?
The IUPAC name of 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine (CID 66975334) is 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine.
What is the SMILES notation for 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine?
The canonical SMILES for 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine is CNS(=O)(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine?
The InChIKey is HXOBZBADHSONFI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H19ClFN3O3S/c1-16-22(19,20)18-8-10-7-17-4-5-21-13(10)9-2-3-12(15)11(14)6-9/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine?
1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine has a molecular weight of 351.83 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]-N-(methylsulfamoyl)methanamine is sourced from PubChem (CID 66975334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).