3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide

C37H32Cl4N6O8S4 — CID 158446073

About 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide

3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide (PubChem CID 158446073) has the molecular formula C37H32Cl4N6O8S4 and a molecular weight of 958.78 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide
• PubChem CID: 158446073
• Molecular Formula: C37H32Cl4N6O8S4
• Molecular Weight: 958.78 g/mol
• Exact Mass: 955.99
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide
• SMILES: O=C(NCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC1C=CSC21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(S(=O)(=O)O)sc1-2.O=S(=O)=O
• InChI: InChI=1S/C37H32Cl4N6O5S3.O3S/c38-21-8-10-27(25(40)17-21)46-32-23(6-1-4-19-12-15-53-34(19)32)30(44-46)36(48)42-13-3-14-43-37(49)31-24-7-2-5-20-16-29(55(50,51)52)54-35(20)33(24)47(45-31)28-11-9-22(39)18-26(28)41;1-4(2)3/h8-12,15-19,34H,1-7,13-14H2,(H,42,48)(H,43,49)(H,50,51,52)
• InChIKey: HDKHVVQHURTSMZ-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 199.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.78
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide?

The IUPAC name of 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide (CID 158446073) is 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide is O=C(NCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC1C=CSC21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(S(=O)(=O)O)sc1-2.O=S(=O)=O.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide?

The InChIKey is HDKHVVQHURTSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl4N6O5S3.O3S/c38-21-8-10-27(25(40)17-21)46-32-23(6-1-4-19-12-15-53-34(19)32)30(44-46)36(48)42-13-3-14-43-37(49)31-24-7-2-5-20-16-29(55(50,51)52)54-35(20)33(24)47(45-31)28-11-9-22(39)18-26(28)41;1-4(2)3/h8-12,15-19,34H,1-7,13-14H2,(H,42,48)(H,43,49)(H,50,51,52);.

What are the key properties of 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide?

3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide has a molecular weight of 958.78 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-[3-[[3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-2(6),4,11-triene-5-carbonyl]amino]propylcarbamoyl]-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 158446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).