2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide

C28H30F3N3O7S — CID 43900735

About 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide

2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 43900735) has the molecular formula C28H30F3N3O7S and a molecular weight of 609.62 g/mol. Its IUPAC name is 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
• PubChem CID: 43900735
• Molecular Formula: C28H30F3N3O7S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H30F3N3O7S/c1-39-15-7-14-32-27(36)22-10-4-5-11-23(22)33-26(35)18-34(20-9-6-8-19(16-20)28(29,30)31)42(37,38)21-12-13-24(40-2)25(17-21)41-3/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: HFZKSSLSYRAESR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide (CID 43900735) is 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide?

The InChIKey is HFZKSSLSYRAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O7S/c1-39-15-7-14-32-27(36)22-10-4-5-11-23(22)33-26(35)18-34(20-9-6-8-19(16-20)28(29,30)31)42(37,38)21-12-13-24(40-2)25(17-21)41-3/h4-6,8-13,16-17H,7,14-15,18H2,1-3H3,(H,32,36)(H,33,35).

What are the key properties of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide?

2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 609.62 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 43900735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).