8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid

C14H14ClFN2O5S — CID 91119214

IUPAC8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid
SMILESO=C(O)C1=CC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)ON1
InChIInChI=1S/C14H14ClFN2O5S/c15-10-7-9(1-2-11(10)16)24(21,22)18-5-3-14(4-6-18)8-12(13(19)20)17-23-14/h1-2,7-8,17H,3-6H2,(H,19,20)
InChIKeySCYGNMIHKAHMDG-UHFFFAOYSA-N
MW376.79 g/mol
LogP1.51
Rot. Bonds3

About 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid

8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid (PubChem CID 91119214) has the molecular formula C14H14ClFN2O5S and a molecular weight of 376.79 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid
PubChem CID91119214
Molecular FormulaC14H14ClFN2O5S
Molecular Weight376.79 g/mol
Exact Mass376.03
IUPAC Name8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid
SMILESO=C(O)C1=CC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)ON1
InChIInChI=1S/C14H14ClFN2O5S/c15-10-7-9(1-2-11(10)16)24(21,22)18-5-3-14(4-6-18)8-12(13(19)20)17-23-14/h1-2,7-8,17H,3-6H2,(H,19,20)
InChIKeySCYGNMIHKAHMDG-UHFFFAOYSA-N
XLogP1.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
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CID 23909983
[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(5-methylpyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 90692190
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91451185
2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone
CID 91550638
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid (CID 91119214) is 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid is O=C(O)C1=CC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)ON1.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid?
The InChIKey is SCYGNMIHKAHMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O5S/c15-10-7-9(1-2-11(10)16)24(21,22)18-5-3-14(4-6-18)8-12(13(19)20)17-23-14/h1-2,7-8,17H,3-6H2,(H,19,20).
What are the key properties of 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid?
8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid has a molecular weight of 376.79 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid is sourced from PubChem (CID 91119214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).