13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide

C16H8BrNO3S — CID 125477893

IUPAC13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide
SMILESO=S1(=O)c2cccc(Br)c2-c2cccc3c4cocc4n1c23
InChIInChI=1S/C16H8BrNO3S/c17-12-5-2-6-14-15(12)10-4-1-3-9-11-7-21-8-13(11)18(16(9)10)22(14,19)20/h1-8H
InChIKeyABYSZZUJOAGRTB-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.37
Rot. Bonds

About 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide

13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide (PubChem CID 125477893) has the molecular formula C16H8BrNO3S and a molecular weight of 374.22 g/mol. Its IUPAC name is 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide.

Molecular Properties

Compound Name13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide
PubChem CID125477893
Molecular FormulaC16H8BrNO3S
Molecular Weight374.22 g/mol
Exact Mass372.94
IUPAC Name13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide
SMILESO=S1(=O)c2cccc(Br)c2-c2cccc3c4cocc4n1c23
InChIInChI=1S/C16H8BrNO3S/c17-12-5-2-6-14-15(12)10-4-1-3-9-11-7-21-8-13(11)18(16(9)10)22(14,19)20/h1-8H
InChIKeyABYSZZUJOAGRTB-UHFFFAOYSA-N
XLogP4.37
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide with MolForge

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Related Compounds

19λ6-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene 19,19-dioxide
CID 71277223
10-bromo-19λ6-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene 19,19-dioxide
CID 71277224
1-bromo-5,5-dimethyldibenzothiophene
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4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 117003940
19,19-diphenyl-19λ4-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene
CID 138501848
7-bromo-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 154118994
1,6-dibromo-10,10-dioxothioxanthen-9-one
CID 135133754
2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
4,6-dibromodibenzothiophene 5,5-dioxide
CID 162349580
6-methyl-[1]benzothiolo[2,3-b]indole 5,5-dioxide
CID 138982392
1-bromo-6-methyl-10,10-dioxothioxanthen-9-one
CID 135133751
8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 137347301

Frequently Asked Questions

What is the IUPAC name of 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide?
The IUPAC name of 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide (CID 125477893) is 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide.
What is the SMILES notation for 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide?
The canonical SMILES for 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide is O=S1(=O)c2cccc(Br)c2-c2cccc3c4cocc4n1c23.
What is the InChIKey of 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide?
The InChIKey is ABYSZZUJOAGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO3S/c17-12-5-2-6-14-15(12)10-4-1-3-9-11-7-21-8-13(11)18(16(9)10)22(14,19)20/h1-8H.
What are the key properties of 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide?
13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide has a molecular weight of 374.22 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide is sourced from PubChem (CID 125477893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).