2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide

C36H34F3N3O6S — CID 175638487

About 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide

2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide (PubChem CID 175638487) has the molecular formula C36H34F3N3O6S and a molecular weight of 693.74 g/mol. Its IUPAC name is 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide
• PubChem CID: 175638487
• Molecular Formula: C36H34F3N3O6S
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.21
• IUPAC Name: 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide
• SMILES: Cc1c(C(O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc12
• InChI: InChI=1S/C36H34F3N3O6S/c1-24-29-23-28(15-16-32(29)48-33(24)35(44)45)49(46,47)42(18-17-25-7-3-2-4-8-25)31-10-6-5-9-30(31)40-19-21-41(22-20-40)34(43)26-11-13-27(14-12-26)36(37,38)39/h2-16,23,35,44-45H,17-22H2,1H3
• InChIKey: ZVRTUNQIJFPVRQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide?

The IUPAC name of 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide (CID 175638487) is 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide.

What is the SMILES notation for 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide?

The canonical SMILES for 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide is Cc1c(C(O)O)oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)cc12.

What is the InChIKey of 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide?

The InChIKey is ZVRTUNQIJFPVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O6S/c1-24-29-23-28(15-16-32(29)48-33(24)35(44)45)49(46,47)42(18-17-25-7-3-2-4-8-25)31-10-6-5-9-30(31)40-19-21-41(22-20-40)34(43)26-11-13-27(14-12-26)36(37,38)39/h2-16,23,35,44-45H,17-22H2,1H3.

What are the key properties of 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide?

2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide has a molecular weight of 693.74 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 175638487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).