4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide

C52H55F5N8O5S4 — CID 143748317

About 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide

4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 143748317) has the molecular formula C52H55F5N8O5S4 and a molecular weight of 1095.32 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide
• PubChem CID: 143748317
• Molecular Formula: C52H55F5N8O5S4
• Molecular Weight: 1095.32 g/mol
• Exact Mass: 1094.31
• IUPAC Name: 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide
• SMILES: C=C1N=C(c2ccc(S(=O)(=O)N(CCCCC(C)(F)F)c3sc4c(c3C)=CCCC=4)cc2)NN1.Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(-n3cnc(CCN)c3)cc2)sc2c1=CCCC=2
• InChI: InChI=1S/C28H27F3N4O3S2.C24H28F2N4O2S2/c1-19-25-4-2-3-5-26(25)39-27(19)35(16-20-6-10-23(11-7-20)38-28(29,30)31)40(36,37)24-12-8-22(9-13-24)34-17-21(14-15-32)33-18-34;1-16-20-8-4-5-9-21(20)33-23(16)30(15-7-6-14-24(3,25)26)34(31,32)19-12-10-18(11-13-19)22-27-17(2)28-29-22/h4-13,17-18H,2-3,14-16,32H2,1H3;8-13,28H,2,4-7,14-15H2,1,3H3,(H,27,29)
• InChIKey: VTSHFXUEUSCNAP-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 164.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.32
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide?

The IUPAC name of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide (CID 143748317) is 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide?

The canonical SMILES for 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide is C=C1N=C(c2ccc(S(=O)(=O)N(CCCCC(C)(F)F)c3sc4c(c3C)=CCCC=4)cc2)NN1.Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(-n3cnc(CCN)c3)cc2)sc2c1=CCCC=2.

What is the InChIKey of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide?

The InChIKey is VTSHFXUEUSCNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S2.C24H28F2N4O2S2/c1-19-25-4-2-3-5-26(25)39-27(19)35(16-20-6-10-23(11-7-20)38-28(29,30)31)40(36,37)24-12-8-22(9-13-24)34-17-21(14-15-32)33-18-34;1-16-20-8-4-5-9-21(20)33-23(16)30(15-7-6-14-24(3,25)26)34(31,32)19-12-10-18(11-13-19)22-27-17(2)28-29-22/h4-13,17-18H,2-3,14-16,32H2,1H3;8-13,28H,2,4-7,14-15H2,1,3H3,(H,27,29).

What are the key properties of 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide?

4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 1095.32 g/mol, XLogP of 8.15, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminoethyl)imidazol-1-yl]-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;N-(5,5-difluorohexyl)-N-(3-methyl-5,6-dihydro-1-benzothiophen-2-yl)-4-(5-methylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 143748317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).