(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

C22H32FNO3S — CID 121192290

IUPAC(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)CC1
InChIInChI=1S/C22H32FNO3S/c1-2-3-6-17-9-11-18(12-10-17)22(25)24-14-13-21(28(26,27)16-15-24)19-7-4-5-8-20(19)23/h4-5,7-8,17-18,21H,2-3,6,9-16H2,1H3
InChIKeyYBKJCOJGDYKBJN-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.51
Rot. Bonds5

About (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone

(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (PubChem CID 121192290) has the molecular formula C22H32FNO3S and a molecular weight of 409.57 g/mol. Its IUPAC name is (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
PubChem CID121192290
Molecular FormulaC22H32FNO3S
Molecular Weight409.57 g/mol
Exact Mass409.21
IUPAC Name(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
SMILESCCCCC1CCC(C(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)CC1
InChIInChI=1S/C22H32FNO3S/c1-2-3-6-17-9-11-18(12-10-17)22(25)24-14-13-21(28(26,27)16-15-24)19-7-4-5-8-20(19)23/h4-5,7-8,17-18,21H,2-3,6,9-16H2,1H3
InChIKeyYBKJCOJGDYKBJN-UHFFFAOYSA-N
XLogP4.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]propan-1-one
CID 121192496
2-(2-chloro-6-fluorophenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192548
2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192549
1-(4-chlorophenyl)-4-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192399
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 121021581
[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylsulfanylphenyl)methanone
CID 129357671
N-[1-(4-butylcyclohexanecarbonyl)piperidin-4-yl]-3-phenylpropanamide
CID 55692324
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104424
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 90584874

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone (CID 121192290) is (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is CCCCC1CCC(C(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)CC1.
What is the InChIKey of (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is YBKJCOJGDYKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO3S/c1-2-3-6-17-9-11-18(12-10-17)22(25)24-14-13-21(28(26,27)16-15-24)19-7-4-5-8-20(19)23/h4-5,7-8,17-18,21H,2-3,6,9-16H2,1H3.
What are the key properties of (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone?
(4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 409.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 121192290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).