1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine

C28H22N6O8S2 — CID 154722122

IUPAC1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccccc3[N+](=O)[O-])N(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H22N6O8S2/c1-19-11-15-21(16-12-19)43(39,40)31-27(23-7-3-5-9-25(23)33(35)36)30-32(44(41,42)22-17-13-20(2)14-18-22)28(29-31)24-8-4-6-10-26(24)34(37)38/h3-18H,1-2H3
InChIKeyNMJJCBAPNQKBPD-UHFFFAOYSA-N
MW634.65 g/mol
LogP4.54
Rot. Bonds8

About 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine

1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine (PubChem CID 154722122) has the molecular formula C28H22N6O8S2 and a molecular weight of 634.65 g/mol. Its IUPAC name is 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine
PubChem CID154722122
Molecular FormulaC28H22N6O8S2
Molecular Weight634.65 g/mol
Exact Mass634.09
IUPAC Name1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccccc3[N+](=O)[O-])N(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H22N6O8S2/c1-19-11-15-21(16-12-19)43(39,40)31-27(23-7-3-5-9-25(23)33(35)36)30-32(44(41,42)22-17-13-20(2)14-18-22)28(29-31)24-8-4-6-10-26(24)34(37)38/h3-18H,1-2H3
InChIKeyNMJJCBAPNQKBPD-UHFFFAOYSA-N
XLogP4.54
TPSA185.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.65
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine?
The IUPAC name of 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine (CID 154722122) is 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine is Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3[N+](=O)[O-])N(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine?
The InChIKey is NMJJCBAPNQKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O8S2/c1-19-11-15-21(16-12-19)43(39,40)31-27(23-7-3-5-9-25(23)33(35)36)30-32(44(41,42)22-17-13-20(2)14-18-22)28(29-31)24-8-4-6-10-26(24)34(37)38/h3-18H,1-2H3.
What are the key properties of 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine?
1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine has a molecular weight of 634.65 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 154722122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).