1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone

C14H16BrFN2O4S2 — CID 172991077

IUPAC1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CC2(C1)CN(S(=O)(=O)c1ccc(Br)c(F)c1)CCO2
InChIInChI=1S/C14H16BrFN2O4S2/c15-11-2-1-10(5-12(11)16)24(20,21)18-3-4-22-14(9-18)7-17(8-14)13(19)6-23/h1-2,5,23H,3-4,6-9H2
InChIKeyKEUFBACTGFISQT-UHFFFAOYSA-N
MW439.33 g/mol
LogP1.12
Rot. Bonds3

About 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone

1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone (PubChem CID 172991077) has the molecular formula C14H16BrFN2O4S2 and a molecular weight of 439.33 g/mol. Its IUPAC name is 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
PubChem CID172991077
Molecular FormulaC14H16BrFN2O4S2
Molecular Weight439.33 g/mol
Exact Mass437.97
IUPAC Name1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CC2(C1)CN(S(=O)(=O)c1ccc(Br)c(F)c1)CCO2
InChIInChI=1S/C14H16BrFN2O4S2/c15-11-2-1-10(5-12(11)16)24(20,21)18-3-4-22-14(9-18)7-17(8-14)13(19)6-23/h1-2,5,23H,3-4,6-9H2
InChIKeyKEUFBACTGFISQT-UHFFFAOYSA-N
XLogP1.12
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
CID 172876331
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
CID 113242547
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 155092073
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluoro-4-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502838
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502728

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
The IUPAC name of 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone (CID 172991077) is 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone is O=C(CS)N1CC2(C1)CN(S(=O)(=O)c1ccc(Br)c(F)c1)CCO2.
What is the InChIKey of 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
The InChIKey is KEUFBACTGFISQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O4S2/c15-11-2-1-10(5-12(11)16)24(20,21)18-3-4-22-14(9-18)7-17(8-14)13(19)6-23/h1-2,5,23H,3-4,6-9H2.
What are the key properties of 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone has a molecular weight of 439.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone is sourced from PubChem (CID 172991077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).