[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone

C19H18F3NO3S2 — CID 90630266

IUPAC[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1S(=O)(=O)C(F)F)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H18F3NO3S2/c20-15-7-3-1-5-13(15)16-9-10-23(11-12-27-16)18(24)14-6-2-4-8-17(14)28(25,26)19(21)22/h1-8,16,19H,9-12H2
InChIKeyRJGVCLNKNZOUDK-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.14
Rot. Bonds4

About [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone

[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90630266) has the molecular formula C19H18F3NO3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90630266
Molecular FormulaC19H18F3NO3S2
Molecular Weight429.49 g/mol
Exact Mass429.07
IUPAC Name[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccccc1S(=O)(=O)C(F)F)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H18F3NO3S2/c20-15-7-3-1-5-13(15)16-9-10-23(11-12-27-16)18(24)14-6-2-4-8-17(14)28(25,26)19(21)22/h1-8,16,19H,9-12H2
InChIKeyRJGVCLNKNZOUDK-UHFFFAOYSA-N
XLogP4.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
CID 99878642
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 90630052
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
CID 90630207
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1,3-dihydroimidazol-2-one
CID 90630245
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 121163657
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90630307
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
6-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyrimidine-2,4-dione
CID 90630246
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630179

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90630266) is [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is RJGVCLNKNZOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S2/c20-15-7-3-1-5-13(15)16-9-10-23(11-12-27-16)18(24)14-6-2-4-8-17(14)28(25,26)19(21)22/h1-8,16,19H,9-12H2.
What are the key properties of [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone?
[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 429.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90630266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).