8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C15H18BrFN2O4S — CID 166330450

IUPAC8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(S(=O)(=O)Cc3ccc(Br)c(F)c3)CC2)OC1=O
InChIInChI=1S/C15H18BrFN2O4S/c1-18-10-15(23-14(18)20)4-6-19(7-5-15)24(21,22)9-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9-10H2,1H3
InChIKeyUQUHFSJNGKHNBC-UHFFFAOYSA-N
MW421.29 g/mol
LogP2.33
Rot. Bonds3

About 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 166330450) has the molecular formula C15H18BrFN2O4S and a molecular weight of 421.29 g/mol. Its IUPAC name is 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID166330450
Molecular FormulaC15H18BrFN2O4S
Molecular Weight421.29 g/mol
Exact Mass420.02
IUPAC Name8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(S(=O)(=O)Cc3ccc(Br)c(F)c3)CC2)OC1=O
InChIInChI=1S/C15H18BrFN2O4S/c1-18-10-15(23-14(18)20)4-6-19(7-5-15)24(21,22)9-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9-10H2,1H3
InChIKeyUQUHFSJNGKHNBC-UHFFFAOYSA-N
XLogP2.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3-Bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901920
8-[(4-Fluorophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668888
8-(2-Fluoro-6-methylphenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166328469
8-(2-Bromo-5-fluorophenyl)sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166330452
3-[(3-Bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902115
2-(4-Bromo-phenyl)-1,1-dioxo-1lambda6-thiomorpholine-4-carboxylic acid tert-butyl ester
CID 68039882
tert-Butyl 4-(((4-bromophenyl)methyl)sulfonamido)piperidine-1-carboxylate
CID 71629897
Tert-butyl 3-[2-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 144278026
Tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-Butyl 4-(((4-bromophenyl)methylsulfonamido)methyl)piperidine-1-carboxylate
CID 71630255
tert-Butyl 4-((4-bromobenzyl)sulfonyl)piperazine-1-carboxylate
CID 71631962
tert-Butyl 4-((4-bromobenzyl)sulfonyl)-2-methylpiperazine-1-carboxylate
CID 71634944

Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 166330450) is 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1CC2(CCN(S(=O)(=O)Cc3ccc(Br)c(F)c3)CC2)OC1=O.
What is the InChIKey of 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is UQUHFSJNGKHNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O4S/c1-18-10-15(23-14(18)20)4-6-19(7-5-15)24(21,22)9-11-2-3-12(16)13(17)8-11/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 421.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromo-3-fluorophenyl)methylsulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 166330450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).