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

C13H14BrN5O3S — CID 59020323

IUPAC6-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
SMILESNS(=O)(=O)c1ccc2cc1OCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C13H14BrN5O3S/c14-9-7-17-13-18-8-2-3-11(23(15,20)21)10(6-8)22-5-1-4-16-12(9)19-13/h2-3,6-7H,1,4-5H2,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyIGJXLSZCDMZAJA-UHFFFAOYSA-N
MW400.26 g/mol
LogP1.82
Rot. Bonds1

About 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

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 (PubChem CID 59020323) has the molecular formula C13H14BrN5O3S and a molecular weight of 400.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59020323
Molecular FormulaC13H14BrN5O3S
Molecular Weight400.26 g/mol
Exact Mass399.00
IUPAC Name6-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
SMILESNS(=O)(=O)c1ccc2cc1OCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C13H14BrN5O3S/c14-9-7-17-13-18-8-2-3-11(23(15,20)21)10(6-8)22-5-1-4-16-12(9)19-13/h2-3,6-7H,1,4-5H2,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyIGJXLSZCDMZAJA-UHFFFAOYSA-N
XLogP1.82
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
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-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
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
(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
(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
[4-[(15E)-11-oxa-2,4,19,21,23,30-hexazapentacyclo[18.6.2.23,6.05,10.024,28]triaconta-1(27),3(30),4,6(29),7,9,15,20,22,24(28),25-undecaen-22-yl]phenyl]methanamine
CID 138578010
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-12-oxa-2,4,8,18-tetrazatricyclo[11.3.1.13,7]octadeca-1(17),3,5,7(18),13,15-hexaene-14-sulfonamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc2cc1OCCCNc1nc(ncc1Br)N2.
What is the InChIKey of 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?
The InChIKey is IGJXLSZCDMZAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3S/c14-9-7-17-13-18-8-2-3-11(23(15,20)21)10(6-8)22-5-1-4-16-12(9)19-13/h2-3,6-7H,1,4-5H2,(H2,15,20,21)(H2,16,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 400.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59020323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).