2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C34H35F3N2O4S — CID 3678401

IUPAC2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(C(=O)O)C(NCCc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H35F3N2O4S/c1-25-12-18-30(19-13-25)44(42,43)39(23-21-27-10-6-3-7-11-27)24-31(33(40)41)32(38-22-20-26-8-4-2-5-9-26)28-14-16-29(17-15-28)34(35,36)37/h2-19,31-32,38H,20-24H2,1H3,(H,40,41)
InChIKeyINAMDHMSXDPUMC-UHFFFAOYSA-N
MW624.73 g/mol
LogP6.52
Rot. Bonds14

About 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 3678401) has the molecular formula C34H35F3N2O4S and a molecular weight of 624.73 g/mol. Its IUPAC name is 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID3678401
Molecular FormulaC34H35F3N2O4S
Molecular Weight624.73 g/mol
Exact Mass624.23
IUPAC Name2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(C(=O)O)C(NCCc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H35F3N2O4S/c1-25-12-18-30(19-13-25)44(42,43)39(23-21-27-10-6-3-7-11-27)24-31(33(40)41)32(38-22-20-26-8-4-2-5-9-26)28-14-16-29(17-15-28)34(35,36)37/h2-19,31-32,38H,20-24H2,1H3,(H,40,41)
InChIKeyINAMDHMSXDPUMC-UHFFFAOYSA-N
XLogP6.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzenesulfonyl(pyridin-2-ylmethyl)amino]methyl]-3-(pyridin-2-ylmethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 4205165
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126093141
N-(2-aminoethyl)-N-(2-phenylethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120895425
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531
2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid
CID 3851848
3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 4986343
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1141990
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 42698342
N-hydroxy-3-[2-(4-methylphenyl)ethyl-[4-(2-phenylethylcarbamoylamino)phenyl]sulfonylamino]propanamide
CID 59105584
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-(2-phenylethyl)acetamide
CID 3904108
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 3678401) is 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(C(=O)O)C(NCCc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is INAMDHMSXDPUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N2O4S/c1-25-12-18-30(19-13-25)44(42,43)39(23-21-27-10-6-3-7-11-27)24-31(33(40)41)32(38-22-20-26-8-4-2-5-9-26)28-14-16-29(17-15-28)34(35,36)37/h2-19,31-32,38H,20-24H2,1H3,(H,40,41).
What are the key properties of 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 624.73 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 3678401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).