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

C16H20BrN5O4S — CID 59020364

IUPAC6-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
SMILESCC(O)C1CCOc2cc(ccc2S(N)(=O)=O)Nc2ncc(Br)c(n2)NC1
InChIInChI=1S/C16H20BrN5O4S/c1-9(23)10-4-5-26-13-6-11(2-3-14(13)27(18,24)25)21-16-20-8-12(17)15(22-16)19-7-10/h2-3,6,8-10,23H,4-5,7H2,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChIKeyWWAJGLVZKIFOQE-UHFFFAOYSA-N
MW458.34 g/mol
LogP1.82
Rot. Bonds2

About 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

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 (PubChem CID 59020364) has the molecular formula C16H20BrN5O4S and a molecular weight of 458.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59020364
Molecular FormulaC16H20BrN5O4S
Molecular Weight458.34 g/mol
Exact Mass457.04
IUPAC Name6-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
SMILESCC(O)C1CCOc2cc(ccc2S(N)(=O)=O)Nc2ncc(Br)c(n2)NC1
InChIInChI=1S/C16H20BrN5O4S/c1-9(23)10-4-5-26-13-6-11(2-3-14(13)27(18,24)25)21-16-20-8-12(17)15(22-16)19-7-10/h2-3,6,8-10,23H,4-5,7H2,1H3,(H2,18,24,25)(H2,19,20,21,22)
InChIKeyWWAJGLVZKIFOQE-UHFFFAOYSA-N
XLogP1.82
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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CID 59020323
(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
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CID 59020317
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CID 59020329
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CID 140643159
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)C1CCOc2cc(ccc2S(N)(=O)=O)Nc2ncc(Br)c(n2)NC1.
What is the InChIKey of 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?
The InChIKey is WWAJGLVZKIFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O4S/c1-9(23)10-4-5-26-13-6-11(2-3-14(13)27(18,24)25)21-16-20-8-12(17)15(22-16)19-7-10/h2-3,6,8-10,23H,4-5,7H2,1H3,(H2,18,24,25)(H2,19,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 458.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59020364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).