7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

C20H24FNO4S2 — CID 121192601

IUPAC7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C20H24FNO4S2/c1-14-12-15(2)20(16(3)13-14)28(25,26)22-9-8-19(27(23,24)11-10-22)17-6-4-5-7-18(17)21/h4-7,12-13,19H,8-11H2,1-3H3
InChIKeyOUZMLGKMLHNANF-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.30
Rot. Bonds3

About 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192601) has the molecular formula C20H24FNO4S2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192601
Molecular FormulaC20H24FNO4S2
Molecular Weight425.55 g/mol
Exact Mass425.11
IUPAC Name7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C20H24FNO4S2/c1-14-12-15(2)20(16(3)13-14)28(25,26)22-9-8-19(27(23,24)11-10-22)17-6-4-5-7-18(17)21/h4-7,12-13,19H,8-11H2,1-3H3
InChIKeyOUZMLGKMLHNANF-UHFFFAOYSA-N
XLogP3.30
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192664
2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
CID 121192716
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192622
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193134
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
2,4,6-trimethyl-N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
CID 10552105
1-(2-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 26945213

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (CID 121192601) is 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is Cc1cc(C)c(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)c(C)c1.
What is the InChIKey of 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is OUZMLGKMLHNANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S2/c1-14-12-15(2)20(16(3)13-14)28(25,26)22-9-8-19(27(23,24)11-10-22)17-6-4-5-7-18(17)21/h4-7,12-13,19H,8-11H2,1-3H3.
What are the key properties of 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 425.55 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).