3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid

C24H24N6O10S2 — CID 87657410

IUPAC3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid
SMILESO=C(O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N6O10S2/c31-24(32)26-12-14-27(41(37,38)22-10-3-1-8-20(22)29(33)34)16-18-6-5-7-19(25-18)17-28(15-13-26)42(39,40)23-11-4-2-9-21(23)30(35)36/h1-11H,12-17H2,(H,31,32)
InChIKeyLICLDMXQZXVOFP-UHFFFAOYSA-N
MW620.62 g/mol
LogP2.27
Rot. Bonds6

About 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid

3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid (PubChem CID 87657410) has the molecular formula C24H24N6O10S2 and a molecular weight of 620.62 g/mol. Its IUPAC name is 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid.

Molecular Properties

Compound Name3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid
PubChem CID87657410
Molecular FormulaC24H24N6O10S2
Molecular Weight620.62 g/mol
Exact Mass620.10
IUPAC Name3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid
SMILESO=C(O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N6O10S2/c31-24(32)26-12-14-27(41(37,38)22-10-3-1-8-20(22)29(33)34)16-18-6-5-7-19(25-18)17-28(15-13-26)42(39,40)23-11-4-2-9-21(23)30(35)36/h1-11H,12-17H2,(H,31,32)
InChIKeyLICLDMXQZXVOFP-UHFFFAOYSA-N
XLogP2.27
TPSA214.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.62
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 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid?
The IUPAC name of 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid (CID 87657410) is 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid.
What is the SMILES notation for 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid?
The canonical SMILES for 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid is O=C(O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid?
The InChIKey is LICLDMXQZXVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O10S2/c31-24(32)26-12-14-27(41(37,38)22-10-3-1-8-20(22)29(33)34)16-18-6-5-7-19(25-18)17-28(15-13-26)42(39,40)23-11-4-2-9-21(23)30(35)36/h1-11H,12-17H2,(H,31,32).
What are the key properties of 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid?
3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid has a molecular weight of 620.62 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 3,9-bis[(2-nitrophenyl)sulfonyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-6-carboxylic acid is sourced from PubChem (CID 87657410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).