7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide

C20H19FN2O4S2 — CID 121192622

IUPAC7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3cccnc23)CCC1c1ccccc1F
InChIInChI=1S/C20H19FN2O4S2/c21-17-8-2-1-7-16(17)18-10-12-23(13-14-28(18,24)25)29(26,27)19-9-3-5-15-6-4-11-22-20(15)19/h1-9,11,18H,10,12-14H2
InChIKeyCPYBQISSPGJEIH-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.92
Rot. Bonds3

About 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide

7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192622) has the molecular formula C20H19FN2O4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192622
Molecular FormulaC20H19FN2O4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC Name7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2cccc3cccnc23)CCC1c1ccccc1F
InChIInChI=1S/C20H19FN2O4S2/c21-17-8-2-1-7-16(17)18-10-12-23(13-14-28(18,24)25)29(26,27)19-9-3-5-15-6-4-11-22-20(15)19/h1-9,11,18H,10,12-14H2
InChIKeyCPYBQISSPGJEIH-UHFFFAOYSA-N
XLogP2.92
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
CID 121192716
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764
4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192664
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
8-(4-pyrrol-1-ylpiperidin-1-yl)sulfonylquinoline
CID 2809715
8-piperidin-1-ylsulfonylquinoline
CID 768759
(3R)-1-quinolin-8-ylsulfonylpyrrolidin-3-amine
CID 119962398
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)ethanamine
CID 119974617
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
8-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]quinoline
CID 131703897

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide (CID 121192622) is 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2cccc3cccnc23)CCC1c1ccccc1F.
What is the InChIKey of 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is CPYBQISSPGJEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S2/c21-17-8-2-1-7-16(17)18-10-12-23(13-14-28(18,24)25)29(26,27)19-9-3-5-15-6-4-11-22-20(15)19/h1-9,11,18H,10,12-14H2.
What are the key properties of 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 434.51 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).