1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol

C15H18BrN5O3S — CID 59020329

IUPAC1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol
SMILESCC(O)C1CCNc2nc(ncc2Br)Nc2cccc(c2)S(=O)(=O)N1
InChIInChI=1S/C15H18BrN5O3S/c1-9(22)13-5-6-17-14-12(16)8-18-15(20-14)19-10-3-2-4-11(7-10)25(23,24)21-13/h2-4,7-9,13,21-22H,5-6H2,1H3,(H2,17,18,19,20)
InChIKeySFTSBHFECPQJRO-UHFFFAOYSA-N
MW428.31 g/mol
LogP1.83
Rot. Bonds1

About 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol

1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol (PubChem CID 59020329) has the molecular formula C15H18BrN5O3S and a molecular weight of 428.31 g/mol. Its IUPAC name is 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol.

Molecular Properties

Compound Name1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol
PubChem CID59020329
Molecular FormulaC15H18BrN5O3S
Molecular Weight428.31 g/mol
Exact Mass427.03
IUPAC Name1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol
SMILESCC(O)C1CCNc2nc(ncc2Br)Nc2cccc(c2)S(=O)(=O)N1
InChIInChI=1S/C15H18BrN5O3S/c1-9(22)13-5-6-17-14-12(16)8-18-15(20-14)19-10-3-2-4-11(7-10)25(23,24)21-13/h2-4,7-9,13,21-22H,5-6H2,1H3,(H2,17,18,19,20)
InChIKeySFTSBHFECPQJRO-UHFFFAOYSA-N
XLogP1.83
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol with MolForge

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Related Compounds

6-Bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
CID 9952008
ZK-304709
CID 58890996
4-(5-Bromo-4-(prop-2-ynylamino)pyrimidin-2-ylamino)benzenesulfonamide
CID 45272409
4-((5-Bromo-4-(((1R)-2-hydroxy-1-methylethyl)amino)pyrimidin-2-yl)amino)benzenesulfonamide hydrochloride
CID 131801086
(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 71732474
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
CID 122185734
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
CID 122185735
3-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylpentan-2-ol
CID 59674004
(2R,3R)-3-[[5-bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674006
(2R,3R)-3-[[5-bromo-2-[4-(ethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 59674025
3-[5-Bromo-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]sulfanylbutan-2-ol
CID 59674030
(3R)-3-[[5-bromo-2-[4-(2-hydroxyethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 59674031

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol?
The IUPAC name of 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol (CID 59020329) is 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol.
What is the SMILES notation for 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol?
The canonical SMILES for 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol is CC(O)C1CCNc2nc(ncc2Br)Nc2cccc(c2)S(=O)(=O)N1.
What is the InChIKey of 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol?
The InChIKey is SFTSBHFECPQJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O3S/c1-9(22)13-5-6-17-14-12(16)8-18-15(20-14)19-10-3-2-4-11(7-10)25(23,24)21-13/h2-4,7-9,13,21-22H,5-6H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol?
1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol has a molecular weight of 428.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol is sourced from PubChem (CID 59020329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).