4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C44H47F3N4O5S2 — CID 169271948

IUPAC4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc(OC(C)C)c2)c1
InChIInChI=1S/C44H47F3N4O5S2/c1-4-55-37-10-8-9-34(27-37)35-25-32(26-38(28-35)56-31(2)3)30-50-20-22-51(23-21-50)36-15-13-33(14-16-36)43(52)49-58(53,54)40-17-18-42(41(29-40)44(45,46)47)48-19-24-57-39-11-6-5-7-12-39/h5-18,25-29,31,48H,4,19-24,30H2,1-3H3,(H,49,52)
InChIKeyDVPSSVURWPLQIU-UHFFFAOYSA-N
MW833.01 g/mol
LogP9.20
Rot. Bonds16

About 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271948) has the molecular formula C44H47F3N4O5S2 and a molecular weight of 833.01 g/mol. Its IUPAC name is 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169271948
Molecular FormulaC44H47F3N4O5S2
Molecular Weight833.01 g/mol
Exact Mass832.29
IUPAC Name4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc(OC(C)C)c2)c1
InChIInChI=1S/C44H47F3N4O5S2/c1-4-55-37-10-8-9-34(27-37)35-25-32(26-38(28-35)56-31(2)3)30-50-20-22-51(23-21-50)36-15-13-33(14-16-36)43(52)49-58(53,54)40-17-18-42(41(29-40)44(45,46)47)48-19-24-57-39-11-6-5-7-12-39/h5-18,25-29,31,48H,4,19-24,30H2,1-3H3,(H,49,52)
InChIKeyDVPSSVURWPLQIU-UHFFFAOYSA-N
XLogP9.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271948) is 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc(OC(C)C)c2)c1.
What is the InChIKey of 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is DVPSSVURWPLQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N4O5S2/c1-4-55-37-10-8-9-34(27-37)35-25-32(26-38(28-35)56-31(2)3)30-50-20-22-51(23-21-50)36-15-13-33(14-16-36)43(52)49-58(53,54)40-17-18-42(41(29-40)44(45,46)47)48-19-24-57-39-11-6-5-7-12-39/h5-18,25-29,31,48H,4,19-24,30H2,1-3H3,(H,49,52).
What are the key properties of 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 833.01 g/mol, XLogP of 9.20, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3-ethoxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).