2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide

C25H29N3O7S3 — CID 88882906

About 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide

2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide (PubChem CID 88882906) has the molecular formula C25H29N3O7S3 and a molecular weight of 579.72 g/mol. Its IUPAC name is 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide.

Molecular Properties

• Compound Name: 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide
• PubChem CID: 88882906
• Molecular Formula: C25H29N3O7S3
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.12
• IUPAC Name: 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide
• SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(=O)(=S)c3ccc(N)cc3N)c2)c(OC)c1
• InChI: InChI=1S/C25H29N3O7S3/c1-32-18-13-23(34-3)19(24(14-18)35-4)9-10-37(29,30)15-16-5-7-22(33-2)21(11-16)28-38(31,36)25-8-6-17(26)12-20(25)27/h5-14,28H,15,26-27H2,1-4H3/b10-9+
• InChIKey: QCJLOCXSZUXRSM-MDZDMXLPSA-N
• XLogP: 3.60
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide?

The IUPAC name of 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide (CID 88882906) is 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide.

What is the SMILES notation for 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide?

The canonical SMILES for 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(=O)(=S)c3ccc(N)cc3N)c2)c(OC)c1.

What is the InChIKey of 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide?

The InChIKey is QCJLOCXSZUXRSM-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H29N3O7S3/c1-32-18-13-23(34-3)19(24(14-18)35-4)9-10-37(29,30)15-16-5-7-22(33-2)21(11-16)28-38(31,36)25-8-6-17(26)12-20(25)27/h5-14,28H,15,26-27H2,1-4H3/b10-9+.

What are the key properties of 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide?

2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide has a molecular weight of 579.72 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]benzenesulfonothioamide is sourced from PubChem (CID 88882906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).