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

C14H17BrN2O4S2 — CID 172876331

IUPAC1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CC2(C1)CN(S(=O)(=O)c1ccc(Br)cc1)CCO2
InChIInChI=1S/C14H17BrN2O4S2/c15-11-1-3-12(4-2-11)23(19,20)17-5-6-21-14(10-17)8-16(9-14)13(18)7-22/h1-4,22H,5-10H2
InChIKeyKPLWKHRWCVIMDF-UHFFFAOYSA-N
MW421.34 g/mol
LogP0.98
Rot. Bonds3

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

1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone (PubChem CID 172876331) has the molecular formula C14H17BrN2O4S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
PubChem CID172876331
Molecular FormulaC14H17BrN2O4S2
Molecular Weight421.34 g/mol
Exact Mass419.98
IUPAC Name1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CC2(C1)CN(S(=O)(=O)c1ccc(Br)cc1)CCO2
InChIInChI=1S/C14H17BrN2O4S2/c15-11-1-3-12(4-2-11)23(19,20)17-5-6-21-14(10-17)8-16(9-14)13(18)7-22/h1-4,22H,5-10H2
InChIKeyKPLWKHRWCVIMDF-UHFFFAOYSA-N
XLogP0.98
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 50.98
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-bromo-3-fluorophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
CID 172991077
(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949524
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 78875837
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 86790752
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506283
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506307
1-[(6R)-8-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanone
CID 97449128
2-[(2R)-4-(4-bromophenyl)sulfonyl-2-[(3-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124978788
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502765
5-(1,9-dioxa-4-azaspiro[5.5]undecan-4-ylsulfonyl)pyridine-2-carboxylic acid
CID 138001404
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
The IUPAC name of 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone (CID 172876331) is 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[8-(4-bromophenyl)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)cc1)CCO2.
What is the InChIKey of 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
The InChIKey is KPLWKHRWCVIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4S2/c15-11-1-3-12(4-2-11)23(19,20)17-5-6-21-14(10-17)8-16(9-14)13(18)7-22/h1-4,22H,5-10H2.
What are the key properties of 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone?
1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone has a molecular weight of 421.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone is sourced from PubChem (CID 172876331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).