(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride

C12H18Cl2FN3O3S — CID 66976536

IUPAC(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride
SMILESCNS(=O)(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C12H17ClFN3O3S.ClH/c1-15-21(18,19)17-11-7-16-4-5-20-12(11)8-2-3-9(13)10(14)6-8;/h2-3,6,11-12,15-17H,4-5,7H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyDRCWMBRIRWPORE-LYCTWNKOSA-N
MW374.27 g/mol
LogP0.98
Rot. Bonds4

About (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride

(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride (PubChem CID 66976536) has the molecular formula C12H18Cl2FN3O3S and a molecular weight of 374.27 g/mol. Its IUPAC name is (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride.

Molecular Properties

Compound Name(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride
PubChem CID66976536
Molecular FormulaC12H18Cl2FN3O3S
Molecular Weight374.27 g/mol
Exact Mass373.04
IUPAC Name(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride
SMILESCNS(=O)(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C12H17ClFN3O3S.ClH/c1-15-21(18,19)17-11-7-16-4-5-20-12(11)8-2-3-9(13)10(14)6-8;/h2-3,6,11-12,15-17H,4-5,7H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyDRCWMBRIRWPORE-LYCTWNKOSA-N
XLogP0.98
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride?
The IUPAC name of (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride (CID 66976536) is (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride.
What is the SMILES notation for (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride?
The canonical SMILES for (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride is CNS(=O)(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride?
The InChIKey is DRCWMBRIRWPORE-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H17ClFN3O3S.ClH/c1-15-21(18,19)17-11-7-16-4-5-20-12(11)8-2-3-9(13)10(14)6-8;/h2-3,6,11-12,15-17H,4-5,7H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride?
(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride has a molecular weight of 374.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride is sourced from PubChem (CID 66976536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).