4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid

C26H27FN2O3S — CID 139539507

IUPAC4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid
SMILESCc1cc(C)c(SN(C)CC(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H27FN2O3S/c1-17-13-18(2)25(19(3)14-17)33-28(4)16-24(30)29(15-20-5-9-22(27)10-6-20)23-11-7-21(8-12-23)26(31)32/h5-14H,15-16H2,1-4H3,(H,31,32)
InChIKeyZHBDVLZVSQLBJY-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.62
Rot. Bonds8

About 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid

4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid (PubChem CID 139539507) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid
PubChem CID139539507
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid
SMILESCc1cc(C)c(SN(C)CC(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H27FN2O3S/c1-17-13-18(2)25(19(3)14-17)33-28(4)16-24(30)29(15-20-5-9-22(27)10-6-20)23-11-7-21(8-12-23)26(31)32/h5-14H,15-16H2,1-4H3,(H,31,32)
InChIKeyZHBDVLZVSQLBJY-UHFFFAOYSA-N
XLogP5.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
CID 123351588
2-chloro-N-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 39437129
3-chloro-4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]benzoic acid
CID 135257698
4-[(4-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848458
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid
CID 142214563
N-[(4-fluorophenyl)methyl]-N,3,5-trimethylbenzamide
CID 78771211
3-[(4-fluorophenyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 62612670
4-[[[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214883
4-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 63213175

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid (CID 139539507) is 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid is Cc1cc(C)c(SN(C)CC(=O)N(Cc2ccc(F)cc2)c2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid?
The InChIKey is ZHBDVLZVSQLBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-17-13-18(2)25(19(3)14-17)33-28(4)16-24(30)29(15-20-5-9-22(27)10-6-20)23-11-7-21(8-12-23)26(31)32/h5-14H,15-16H2,1-4H3,(H,31,32).
What are the key properties of 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid?
4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid has a molecular weight of 466.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfanylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 139539507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).