7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane

C12H15ClFN2O3S- — CID 66975284

IUPAC7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
SMILESO=S([O-])NCC1CNCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O3S/c13-10-5-8(1-2-11(10)14)12-9(7-16-20(17)18)6-15-3-4-19-12/h1-2,5,9,12,15-16H,3-4,6-7H2,(H,17,18)/p-1
InChIKeyNTJOUDHHDMCPMF-UHFFFAOYSA-M
MW321.78 g/mol
LogP1.14
Rot. Bonds4

About 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane

7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane (PubChem CID 66975284) has the molecular formula C12H15ClFN2O3S- and a molecular weight of 321.78 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
PubChem CID66975284
Molecular FormulaC12H15ClFN2O3S-
Molecular Weight321.78 g/mol
Exact Mass321.05
IUPAC Name7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane
SMILESO=S([O-])NCC1CNCCOC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O3S/c13-10-5-8(1-2-11(10)14)12-9(7-16-20(17)18)6-15-3-4-19-12/h1-2,5,9,12,15-16H,3-4,6-7H2,(H,17,18)/p-1
InChIKeyNTJOUDHHDMCPMF-UHFFFAOYSA-M
XLogP1.14
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[[(6R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]methanesulfonamide
CID 66975643
[7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976642
(E)-but-2-enedioic acid;[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methylurea
CID 158993144
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane (CID 66975284) is 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane is O=S([O-])NCC1CNCCOC1c1ccc(F)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane?
The InChIKey is NTJOUDHHDMCPMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClFN2O3S/c13-10-5-8(1-2-11(10)14)12-9(7-16-20(17)18)6-15-3-4-19-12/h1-2,5,9,12,15-16H,3-4,6-7H2,(H,17,18)/p-1.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane?
7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane has a molecular weight of 321.78 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-6-[(sulfinatoamino)methyl]-1,4-oxazepane is sourced from PubChem (CID 66975284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).