(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane

C16H20BrN5O2S — CID 59020440

IUPAC(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc2cc1OCCCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C16H20BrN5O2S/c1-25(18,23)14-6-5-11-9-13(14)24-8-4-2-3-7-19-15-12(17)10-20-16(21-11)22-15/h5-6,9-10,18H,2-4,7-8H2,1H3,(H2,19,20,21,22)
InChIKeySYEPFFZLELZIBK-UHFFFAOYSA-N
MW426.34 g/mol
LogP3.99
Rot. Bonds1

About (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane

(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane (PubChem CID 59020440) has the molecular formula C16H20BrN5O2S and a molecular weight of 426.34 g/mol. Its IUPAC name is (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane
PubChem CID59020440
Molecular FormulaC16H20BrN5O2S
Molecular Weight426.34 g/mol
Exact Mass425.05
IUPAC Name(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc2cc1OCCCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C16H20BrN5O2S/c1-25(18,23)14-6-5-11-9-13(14)24-8-4-2-3-7-19-15-12(17)10-20-16(21-11)22-15/h5-6,9-10,18H,2-4,7-8H2,1H3,(H2,19,20,21,22)
InChIKeySYEPFFZLELZIBK-UHFFFAOYSA-N
XLogP3.99
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane with MolForge

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Related Compounds

6-bromo-12-oxa-2,4,8,18-tetrazatricyclo[11.3.1.13,7]octadeca-1(17),3,5,7(18),13,15-hexaene-14-sulfonamide
CID 59020323
6-bromo-N-(oxiran-2-ylmethyl)-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020446
6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020317
N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide
CID 90787390
6-bromo-10-(1-hydroxyethyl)-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020364
15-bromo-9-oxa-2,13,17,18-tetrazatricyclo[12.3.1.03,8]octadeca-1(17),3(8),4,6,14(18),15-hexaene-5-sulfonamide
CID 59020332
(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine
CID 137418369
2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
CID 59020404
(5,23-difluoro-8-oxa-13,19,21,24-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14(25),15,17,20,22-nonaen-16-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 129023112
(6-bromo-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-9-yl)methyl hydrogen sulfate
CID 59020325
6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide
CID 59020415
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

Frequently Asked Questions

What is the IUPAC name of (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane (CID 59020440) is (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc2cc1OCCCCCNc1nc(ncc1Br)N2.
What is the InChIKey of (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane?
The InChIKey is SYEPFFZLELZIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2S/c1-25(18,23)14-6-5-11-9-13(14)24-8-4-2-3-7-19-15-12(17)10-20-16(21-11)22-15/h5-6,9-10,18H,2-4,7-8H2,1H3,(H2,19,20,21,22).
What are the key properties of (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane?
(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane has a molecular weight of 426.34 g/mol, XLogP of 3.99, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 59020440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).