4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane

C18H20FNO2S2 — CID 90631477

IUPAC4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2ccccc2F)CCS1
InChIInChI=1S/C18H20FNO2S2/c1-14-6-2-3-7-15(14)17-10-11-20(12-13-23-17)24(21,22)18-9-5-4-8-16(18)19/h2-9,17H,10-13H2,1H3
InChIKeyDPUOTYQUVJHSGJ-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.00
Rot. Bonds3

About 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane

4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane (PubChem CID 90631477) has the molecular formula C18H20FNO2S2 and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
PubChem CID90631477
Molecular FormulaC18H20FNO2S2
Molecular Weight365.50 g/mol
Exact Mass365.09
IUPAC Name4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2ccccc2F)CCS1
InChIInChI=1S/C18H20FNO2S2/c1-14-6-2-3-7-15(14)17-10-11-20(12-13-23-17)24(21,22)18-9-5-4-8-16(18)19/h2-9,17H,10-13H2,1H3
InChIKeyDPUOTYQUVJHSGJ-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The IUPAC name of 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane (CID 90631477) is 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane is Cc1ccccc1C1CCN(S(=O)(=O)c2ccccc2F)CCS1.
What is the InChIKey of 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
The InChIKey is DPUOTYQUVJHSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S2/c1-14-6-2-3-7-15(14)17-10-11-20(12-13-23-17)24(21,22)18-9-5-4-8-16(18)19/h2-9,17H,10-13H2,1H3.
What are the key properties of 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane?
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane has a molecular weight of 365.50 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane is sourced from PubChem (CID 90631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).