2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone

C18H20BrN3O3S — CID 101376119

IUPAC2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C(=[N+]=[N-])c1ccc(Br)cc1)[C@H]3C2
InChIInChI=1S/C18H20BrN3O3S/c1-17(2)12-7-8-18(17)10-26(24,25)22(14(18)9-12)16(23)15(21-20)11-3-5-13(19)6-4-11/h3-6,12,14H,7-10H2,1-2H3/t12-,14+,18-/m1/s1
InChIKeyOLNDAHVOZDOMDN-UVBSCNOISA-N
MW438.35 g/mol
LogP2.83
Rot. Bonds2

About 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone

2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone (PubChem CID 101376119) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
PubChem CID101376119
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C(=[N+]=[N-])c1ccc(Br)cc1)[C@H]3C2
InChIInChI=1S/C18H20BrN3O3S/c1-17(2)12-7-8-18(17)10-26(24,25)22(14(18)9-12)16(23)15(21-20)11-3-5-13(19)6-4-11/h3-6,12,14H,7-10H2,1-2H3/t12-,14+,18-/m1/s1
InChIKeyOLNDAHVOZDOMDN-UVBSCNOISA-N
XLogP2.83
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone with MolForge

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Related Compounds

(3R)-1-(4-bromophenyl)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]pentane-1,4-dione
CID 10973082
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-methoxyphenyl)methanone
CID 146144805
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(3-methylfuran-2-yl)methanone
CID 139038459
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbut-2-en-1-one
CID 162473195
(2S)-2-(4-chlorophenyl)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)propan-1-one
CID 141179145
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396
1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]pent-2-yn-1-one
CID 137434055
(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-(3,3-dimethyl-4-methylidenecyclopentyl)methanone
CID 572972
(E)-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 10713500

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone (CID 101376119) is 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C(=[N+]=[N-])c1ccc(Br)cc1)[C@H]3C2.
What is the InChIKey of 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone?
The InChIKey is OLNDAHVOZDOMDN-UVBSCNOISA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-17(2)12-7-8-18(17)10-26(24,25)22(14(18)9-12)16(23)15(21-20)11-3-5-13(19)6-4-11/h3-6,12,14H,7-10H2,1-2H3/t12-,14+,18-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone?
2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone has a molecular weight of 438.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-diazo-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone is sourced from PubChem (CID 101376119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).