5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one

C20H18BrN3O3S — CID 164943788

IUPAC5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
SMILESCN1C(=O)C2(CCCC2)c2c1cnc1c2c(Br)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18BrN3O3S/c1-23-15-11-22-18-16(17(15)20(19(23)25)9-5-6-10-20)14(21)12-24(18)28(26,27)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3
InChIKeyXYSPCICUFNPSSQ-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.82
Rot. Bonds2

About 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one

5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one (PubChem CID 164943788) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
PubChem CID164943788
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
SMILESCN1C(=O)C2(CCCC2)c2c1cnc1c2c(Br)cn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18BrN3O3S/c1-23-15-11-22-18-16(17(15)20(19(23)25)9-5-6-10-20)14(21)12-24(18)28(26,27)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3
InChIKeyXYSPCICUFNPSSQ-UHFFFAOYSA-N
XLogP3.82
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one with MolForge

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Related Compounds

1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine-4,5-diamine
CID 144507194
5-(benzenesulfonyl)-3-[4-[1-(5-hydroxypentyl)pyrazol-4-yl]phenyl]-10-methyl-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
CID 167175420
tert-butyl 5-(benzenesulfonyl)-4-bromo-10-methyl-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-carboxylate
CID 164943763
[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid
CID 174241040
5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
CID 164943762
7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-3-phenyl-1'-(1H-pyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-11-one;2,2,2-trifluoroacetic acid
CID 175777194
(3R)-1'-(benzenesulfonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95716062
1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
CID 67988152
10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 162432545
methyl 1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]cyclopentane-1-carboxylate
CID 164943971
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
The IUPAC name of 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one (CID 164943788) is 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one.
What is the SMILES notation for 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
The canonical SMILES for 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one is CN1C(=O)C2(CCCC2)c2c1cnc1c2c(Br)cn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
The InChIKey is XYSPCICUFNPSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c1-23-15-11-22-18-16(17(15)20(19(23)25)9-5-6-10-20)14(21)12-24(18)28(26,27)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one?
5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one has a molecular weight of 460.35 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one is sourced from PubChem (CID 164943788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).