ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate

C34H35FN2O5S — CID 46371328

IUPACethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cccc3CC)c2)cc1
InChIInChI=1S/C34H35FN2O5S/c1-5-27-9-7-8-24(4)32(27)36-33(38)30-20-29(18-19-31(30)35)43(40,41)37(21-25-12-10-23(3)11-13-25)22-26-14-16-28(17-15-26)34(39)42-6-2/h7-20H,5-6,21-22H2,1-4H3,(H,36,38)
InChIKeyCKFJTGWAFNWSDY-UHFFFAOYSA-N
MW602.73 g/mol
LogP6.83
Rot. Bonds11

About ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate

ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (PubChem CID 46371328) has the molecular formula C34H35FN2O5S and a molecular weight of 602.73 g/mol. Its IUPAC name is ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
PubChem CID46371328
Molecular FormulaC34H35FN2O5S
Molecular Weight602.73 g/mol
Exact Mass602.23
IUPAC Nameethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cccc3CC)c2)cc1
InChIInChI=1S/C34H35FN2O5S/c1-5-27-9-7-8-24(4)32(27)36-33(38)30-20-29(18-19-31(30)35)43(40,41)37(21-25-12-10-23(3)11-13-25)22-26-14-16-28(17-15-26)34(39)42-6-2/h7-20H,5-6,21-22H2,1-4H3,(H,36,38)
InChIKeyCKFJTGWAFNWSDY-UHFFFAOYSA-N
XLogP6.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
N-(2-ethyl-6-methylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 30233542
5-(benzylsulfamoyl)-N-(2-ethyl-6-methylphenyl)-2-fluorobenzamide
CID 4094024
5-(diethylsulfamoyl)-2-fluoro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 26218803
5-(diethylsulfamoyl)-2-fluoro-N-(2,4,6-trimethylphenyl)benzamide
CID 26085905
5-(diethylsulfamoyl)-N-(2,6-difluorophenyl)-2-fluorobenzamide
CID 51158899
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2620856
5-[benzyl(ethyl)sulfamoyl]-N-(4-ethylphenyl)-2-fluorobenzamide
CID 5153096
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
5-[benzyl(methyl)sulfamoyl]-N-(4-ethylphenyl)-2-fluorobenzamide
CID 4068448
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate (CID 46371328) is ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cccc3CC)c2)cc1.
What is the InChIKey of ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
The InChIKey is CKFJTGWAFNWSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O5S/c1-5-27-9-7-8-24(4)32(27)36-33(38)30-20-29(18-19-31(30)35)43(40,41)37(21-25-12-10-23(3)11-13-25)22-26-14-16-28(17-15-26)34(39)42-6-2/h7-20H,5-6,21-22H2,1-4H3,(H,36,38).
What are the key properties of ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate?
ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate has a molecular weight of 602.73 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 46371328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).