(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

C20H20BrFN2O3S2 — CID 4551936

IUPAC(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCSC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H20BrFN2O3S2/c21-16-3-1-15(2-4-16)19(25)24-13-14-28-20(24)9-11-23(12-10-20)29(26,27)18-7-5-17(22)6-8-18/h1-8H,9-14H2
InChIKeyQTBJXEYDCGISGI-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.96
Rot. Bonds3

About (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 4551936) has the molecular formula C20H20BrFN2O3S2 and a molecular weight of 499.43 g/mol. Its IUPAC name is (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
PubChem CID4551936
Molecular FormulaC20H20BrFN2O3S2
Molecular Weight499.43 g/mol
Exact Mass498.01
IUPAC Name(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCSC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H20BrFN2O3S2/c21-16-3-1-15(2-4-16)19(25)24-13-14-28-20(24)9-11-23(12-10-20)29(26,27)18-7-5-17(22)6-8-18/h1-8H,9-14H2
InChIKeyQTBJXEYDCGISGI-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-phenylmethanone
CID 5222252
[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
CID 4211186
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3540254
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4039908
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-4-fluorobenzamide
CID 35400948
1-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3981006
[8-(2,5-dichlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 3273614
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 4551936) is (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is O=C(c1ccc(Br)cc1)N1CCSC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The InChIKey is QTBJXEYDCGISGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O3S2/c21-16-3-1-15(2-4-16)19(25)24-13-14-28-20(24)9-11-23(12-10-20)29(26,27)18-7-5-17(22)6-8-18/h1-8H,9-14H2.
What are the key properties of (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 499.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 4551936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).