3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene

C24H26N6O8S2 — CID 10555399

IUPAC3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)C1
InChIInChI=1S/C24H26N6O8S2/c31-29(32)21-9-1-3-11-23(21)39(35,36)27-15-6-13-25-14-16-28(18-20-8-5-7-19(17-27)26-20)40(37,38)24-12-4-2-10-22(24)30(33)34/h1-5,7-12,25H,6,13-18H2
InChIKeyOFGBNIMHNGVJEZ-UHFFFAOYSA-N
MW590.64 g/mol
LogP2.27
Rot. Bonds6

About 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene

3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene (PubChem CID 10555399) has the molecular formula C24H26N6O8S2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene.

Molecular Properties

Compound Name3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
PubChem CID10555399
Molecular FormulaC24H26N6O8S2
Molecular Weight590.64 g/mol
Exact Mass590.13
IUPAC Name3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)C1
InChIInChI=1S/C24H26N6O8S2/c31-29(32)21-9-1-3-11-23(21)39(35,36)27-15-6-13-25-14-16-28(18-20-8-5-7-19(17-27)26-20)40(37,38)24-12-4-2-10-22(24)30(33)34/h1-5,7-12,25H,6,13-18H2
InChIKeyOFGBNIMHNGVJEZ-UHFFFAOYSA-N
XLogP2.27
TPSA185.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
The IUPAC name of 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene (CID 10555399) is 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene.
What is the SMILES notation for 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
The canonical SMILES for 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)C1.
What is the InChIKey of 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
The InChIKey is OFGBNIMHNGVJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O8S2/c31-29(32)21-9-1-3-11-23(21)39(35,36)27-15-6-13-25-14-16-28(18-20-8-5-7-19(17-27)26-20)40(37,38)24-12-4-2-10-22(24)30(33)34/h1-5,7-12,25H,6,13-18H2.
What are the key properties of 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene?
3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene has a molecular weight of 590.64 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene is sourced from PubChem (CID 10555399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).