3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide

C33H33N7O13S3 — CID 56647685

IUPAC3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide
SMILESNC(=O)c1cc2cc(c1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C33H33N7O13S3/c34-33(41)26-20-24-19-25(21-26)23-37(56(52,53)32-14-6-3-11-29(32)40(46)47)18-8-16-35(54(48,49)30-12-4-1-9-27(30)38(42)43)15-7-17-36(22-24)55(50,51)31-13-5-2-10-28(31)39(44)45/h1-6,9-14,19-21H,7-8,15-18,22-23H2,(H2,34,41)
InChIKeyHQUQRSYHTUIISF-UHFFFAOYSA-N
MW831.86 g/mol
LogP3.38
Rot. Bonds10

About 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide

3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide (PubChem CID 56647685) has the molecular formula C33H33N7O13S3 and a molecular weight of 831.86 g/mol. Its IUPAC name is 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide.

Molecular Properties

Compound Name3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide
PubChem CID56647685
Molecular FormulaC33H33N7O13S3
Molecular Weight831.86 g/mol
Exact Mass831.13
IUPAC Name3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide
SMILESNC(=O)c1cc2cc(c1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C33H33N7O13S3/c34-33(41)26-20-24-19-25(21-26)23-37(56(52,53)32-14-6-3-11-29(32)40(46)47)18-8-16-35(54(48,49)30-12-4-1-9-27(30)38(42)43)15-7-17-36(22-24)55(50,51)31-13-5-2-10-28(31)39(44)45/h1-6,9-14,19-21H,7-8,15-18,22-23H2,(H2,34,41)
InChIKeyHQUQRSYHTUIISF-UHFFFAOYSA-N
XLogP3.38
TPSA284.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.86
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
The IUPAC name of 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide (CID 56647685) is 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide.
What is the SMILES notation for 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
The canonical SMILES for 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide is NC(=O)c1cc2cc(c1)CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
The InChIKey is HQUQRSYHTUIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O13S3/c34-33(41)26-20-24-19-25(21-26)23-37(56(52,53)32-14-6-3-11-29(32)40(46)47)18-8-16-35(54(48,49)30-12-4-1-9-27(30)38(42)43)15-7-17-36(22-24)55(50,51)31-13-5-2-10-28(31)39(44)45/h1-6,9-14,19-21H,7-8,15-18,22-23H2,(H2,34,41).
What are the key properties of 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide?
3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide has a molecular weight of 831.86 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tris[(2-nitrophenyl)sulfonyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-15-carboxamide is sourced from PubChem (CID 56647685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).