1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide

C30H34F6N6O4S2 — CID 58359641

About 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide

1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide (PubChem CID 58359641) has the molecular formula C30H34F6N6O4S2 and a molecular weight of 720.76 g/mol. Its IUPAC name is 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
• PubChem CID: 58359641
• Molecular Formula: C30H34F6N6O4S2
• Molecular Weight: 720.76 g/mol
• Exact Mass: 720.20
• IUPAC Name: 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide
• SMILES: CNCCSc1c(N)cc(C(F)(F)F)cc1NC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(N)c2SCCNC)c(OC)cc1OC
• InChI: InChI=1S/C30H34F6N6O4S2/c1-39-5-7-47-25-19(37)9-15(29(31,32)33)11-21(25)41-27(43)17-13-18(24(46-4)14-23(17)45-3)28(44)42-22-12-16(30(34,35)36)10-20(38)26(22)48-8-6-40-2/h9-14,39-40H,5-8,37-38H2,1-4H3,(H,41,43)(H,42,44)
• InChIKey: YTKKCJWXIXMTII-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 152.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide (CID 58359641) is 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide is CNCCSc1c(N)cc(C(F)(F)F)cc1NC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(N)c2SCCNC)c(OC)cc1OC.

What is the InChIKey of 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?

The InChIKey is YTKKCJWXIXMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N6O4S2/c1-39-5-7-47-25-19(37)9-15(29(31,32)33)11-21(25)41-27(43)17-13-18(24(46-4)14-23(17)45-3)28(44)42-22-12-16(30(34,35)36)10-20(38)26(22)48-8-6-40-2/h9-14,39-40H,5-8,37-38H2,1-4H3,(H,41,43)(H,42,44).

What are the key properties of 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide?

1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide has a molecular weight of 720.76 g/mol, XLogP of 6.03, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3-amino-2-[2-(methylamino)ethylsulfanyl]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 58359641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).