7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

C21H24N2O3S2 — CID 3872100

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESO=C(C1Cc2ccccc21)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C21H24N2O3S2/c24-20(18-14-16-4-1-2-5-17(16)18)22-10-7-21(15-22)8-11-23(12-9-21)28(25,26)19-6-3-13-27-19/h1-6,13,18H,7-12,14-15H2
InChIKeyDUSVKDGLYKZEND-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.09
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 3872100) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
PubChem CID3872100
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESO=C(C1Cc2ccccc21)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C21H24N2O3S2/c24-20(18-14-16-4-1-2-5-17(16)18)22-10-7-21(15-22)8-11-23(12-9-21)28(25,26)19-6-3-13-27-19/h1-6,13,18H,7-12,14-15H2
InChIKeyDUSVKDGLYKZEND-UHFFFAOYSA-N
XLogP3.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylcyclohexa-2,5-dien-1-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 4995125
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
CID 3775847
5-methoxy-3-[2-oxo-2-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2,3-dihydroinden-1-one
CID 3831900
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3320926
4-phenyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
CID 2564272
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate
CID 74224999
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 66396479
(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 3710587
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-sulfonamide
CID 103825580
2-thiophen-2-ylsulfonyl-2,7-diazaspiro[4.4]nonane
CID 82038199
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (CID 3872100) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is O=C(C1Cc2ccccc21)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The InChIKey is DUSVKDGLYKZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c24-20(18-14-16-4-1-2-5-17(16)18)22-10-7-21(15-22)8-11-23(12-9-21)28(25,26)19-6-3-13-27-19/h1-6,13,18H,7-12,14-15H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 3872100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).