methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate

C15H18FNO6S — CID 47954746

IUPACmethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H18FNO6S/c1-21-14(18)11-2-3-12(16)13(10-11)24(19,20)17-6-4-15(5-7-17)22-8-9-23-15/h2-3,10H,4-9H2,1H3
InChIKeyQIZWOKWIQFVIQG-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.14
Rot. Bonds3

About methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate

methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate (PubChem CID 47954746) has the molecular formula C15H18FNO6S and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate
PubChem CID47954746
Molecular FormulaC15H18FNO6S
Molecular Weight359.38 g/mol
Exact Mass359.08
IUPAC Namemethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C15H18FNO6S/c1-21-14(18)11-2-3-12(16)13(10-11)24(19,20)17-6-4-15(5-7-17)22-8-9-23-15/h2-3,10H,4-9H2,1H3
InChIKeyQIZWOKWIQFVIQG-UHFFFAOYSA-N
XLogP1.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide
CID 4216299
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
methyl 1-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808885
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4666329
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate (CID 47954746) is methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate?
The InChIKey is QIZWOKWIQFVIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO6S/c1-21-14(18)11-2-3-12(16)13(10-11)24(19,20)17-6-4-15(5-7-17)22-8-9-23-15/h2-3,10H,4-9H2,1H3.
What are the key properties of methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate?
methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate has a molecular weight of 359.38 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate is sourced from PubChem (CID 47954746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).