(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H19BrN2O4S — CID 171363380

IUPAC(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C18H19BrN2O4S/c1-25-16-6-5-14(19)8-17(16)26(23,24)20-9-12-7-13(11-20)15-3-2-4-18(22)21(15)10-12/h2-6,8,12-13H,7,9-11H2,1H3/t12-,13+/m1/s1
InChIKeyLMPQBXZNOOWAOH-OLZOCXBDSA-N
MW439.33 g/mol
LogP2.43
Rot. Bonds3

About (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171363380) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID171363380
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C18H19BrN2O4S/c1-25-16-6-5-14(19)8-17(16)26(23,24)20-9-12-7-13(11-20)15-3-2-4-18(22)21(15)10-12/h2-6,8,12-13H,7,9-11H2,1H3/t12-,13+/m1/s1
InChIKeyLMPQBXZNOOWAOH-OLZOCXBDSA-N
XLogP2.43
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-11-(2-aminophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146130500
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533
4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
CID 23798659
(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353885
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione
CID 98202626
(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171363361
3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 23991654
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163123091
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171363380) is (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(Br)cc1S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LMPQBXZNOOWAOH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-25-16-6-5-14(19)8-17(16)26(23,24)20-9-12-7-13(11-20)15-3-2-4-18(22)21(15)10-12/h2-6,8,12-13H,7,9-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 439.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171363380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).