8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C15H16ClFN2O4S — CID 91911610

IUPAC8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1cc(F)ccc1Cl)CC2
InChIInChI=1S/C15H16ClFN2O4S/c1-18-13(20)9-24(22,23)15(18)4-6-19(7-5-15)14(21)11-8-10(17)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3
InChIKeyLUMLKAXKRLBQPA-UHFFFAOYSA-N
MW374.82 g/mol
LogP1.30
Rot. Bonds1

About 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91911610) has the molecular formula C15H16ClFN2O4S and a molecular weight of 374.82 g/mol. Its IUPAC name is 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91911610
Molecular FormulaC15H16ClFN2O4S
Molecular Weight374.82 g/mol
Exact Mass374.05
IUPAC Name8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1cc(F)ccc1Cl)CC2
InChIInChI=1S/C15H16ClFN2O4S/c1-18-13(20)9-24(22,23)15(18)4-6-19(7-5-15)14(21)11-8-10(17)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3
InChIKeyLUMLKAXKRLBQPA-UHFFFAOYSA-N
XLogP1.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 5233401
2,5-Dichloro-N-ethyl-N-(tetrahydro-1,1-dioxido-3-thienyl)benzamide
CID 18573599
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 25161997
3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)benzamide
CID 16013228
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-3-oxopropyl]benzamide
CID 16314534
1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpiperidine-3-carboxamide
CID 49786593
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-piperidin-1-ylsulfonyl-N-propylbenzamide
CID 4968581
1-(2-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
CID 46948033
1-(2-chloro-4-fluorobenzoyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
CID 49778856
1-(2-chloro-4-fluorobenzoyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide
CID 49792649
(3-chloro-4-fluorophenyl){4-[3-ethyl-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-yl]piperazino}methanone
CID 53194200
N-[1-(4-chlorobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide
CID 53583661

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91911610) is 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is CN1C(=O)CS(=O)(=O)C12CCN(C(=O)c1cc(F)ccc1Cl)CC2.
What is the InChIKey of 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is LUMLKAXKRLBQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O4S/c1-18-13(20)9-24(22,23)15(18)4-6-19(7-5-15)14(21)11-8-10(17)2-3-12(11)16/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 374.82 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91911610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).