1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane

C12H15F3N2O3S — CID 120999337

IUPAC1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(OC(F)F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C12H15F3N2O3S/c13-10-8-9(2-3-11(10)20-12(14)15)21(18,19)17-6-1-4-16-5-7-17/h2-3,8,12,16H,1,4-7H2
InChIKeyZOATUZDLLDZICF-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.41
Rot. Bonds4

About 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane

1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane (PubChem CID 120999337) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
PubChem CID120999337
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(OC(F)F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C12H15F3N2O3S/c13-10-8-9(2-3-11(10)20-12(14)15)21(18,19)17-6-1-4-16-5-7-17/h2-3,8,12,16H,1,4-7H2
InChIKeyZOATUZDLLDZICF-UHFFFAOYSA-N
XLogP1.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963513
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-3-amine
CID 120874368
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
4-(difluoromethoxy)-3-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120874605
5-(1,4-diazepan-1-ylsulfonyl)-2-fluorobenzonitrile;hydrochloride
CID 119963361
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-2-pyridin-3-ylpiperazine
CID 120876710
5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
CID 53213438
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylmorpholine
CID 110758210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane (CID 120999337) is 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane is O=S(=O)(c1ccc(OC(F)F)c(F)c1)N1CCCNCC1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane?
The InChIKey is ZOATUZDLLDZICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c13-10-8-9(2-3-11(10)20-12(14)15)21(18,19)17-6-1-4-16-5-7-17/h2-3,8,12,16H,1,4-7H2.
What are the key properties of 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane?
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane has a molecular weight of 324.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 120999337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).