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

C17H20BrN5O4S — CID 59020446

IUPAC6-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
SMILESO=S(=O)(NCC1CO1)c1ccc2cc1OCCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C17H20BrN5O4S/c18-13-9-20-17-22-11-3-4-15(28(24,25)21-8-12-10-27-12)14(7-11)26-6-2-1-5-19-16(13)23-17/h3-4,7,9,12,21H,1-2,5-6,8,10H2,(H2,19,20,22,23)
InChIKeyIHAKEXNOKPCHPP-UHFFFAOYSA-N
MW470.35 g/mol
LogP2.24
Rot. Bonds4

About 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

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 (PubChem CID 59020446) has the molecular formula C17H20BrN5O4S and a molecular weight of 470.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59020446
Molecular FormulaC17H20BrN5O4S
Molecular Weight470.35 g/mol
Exact Mass469.04
IUPAC Name6-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
SMILESO=S(=O)(NCC1CO1)c1ccc2cc1OCCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C17H20BrN5O4S/c18-13-9-20-17-22-11-3-4-15(28(24,25)21-8-12-10-27-12)14(7-11)26-6-2-1-5-19-16(13)23-17/h3-4,7,9,12,21H,1-2,5-6,8,10H2,(H2,19,20,22,23)
InChIKeyIHAKEXNOKPCHPP-UHFFFAOYSA-N
XLogP2.24
TPSA117.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(NCC1CO1)c1ccc2cc1OCCCCNc1nc(ncc1Br)N2.
What is the InChIKey of 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?
The InChIKey is IHAKEXNOKPCHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O4S/c18-13-9-20-17-22-11-3-4-15(28(24,25)21-8-12-10-27-12)14(7-11)26-6-2-1-5-19-16(13)23-17/h3-4,7,9,12,21H,1-2,5-6,8,10H2,(H2,19,20,22,23).
What are the key properties of 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?
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 has a molecular weight of 470.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59020446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).