[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C27H24N2O5S2 — CID 2447274

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)c1
InChIInChI=1S/C27H24N2O5S2/c1-18-10-11-19(2)23(17-18)28-26(30)25(20-7-4-3-5-8-20)34-27(31)21-12-14-22(15-13-21)29-36(32,33)24-9-6-16-35-24/h3-17,25,29H,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyZXRVUSJRIFYCRB-RUZDIDTESA-N
MW520.63 g/mol
LogP5.70
Rot. Bonds8

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2447274) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2447274
Molecular FormulaC27H24N2O5S2
Molecular Weight520.63 g/mol
Exact Mass520.11
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)c1
InChIInChI=1S/C27H24N2O5S2/c1-18-10-11-19(2)23(17-18)28-26(30)25(20-7-4-3-5-8-20)34-27(31)21-12-14-22(15-13-21)29-36(32,33)24-9-6-16-35-24/h3-17,25,29H,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyZXRVUSJRIFYCRB-RUZDIDTESA-N
XLogP5.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42983370
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21168191
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 5218406
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 24587875

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 2447274) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is ZXRVUSJRIFYCRB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-18-10-11-19(2)23(17-18)28-26(30)25(20-7-4-3-5-8-20)34-27(31)21-12-14-22(15-13-21)29-36(32,33)24-9-6-16-35-24/h3-17,25,29H,1-2H3,(H,28,30)/t25-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 520.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2447274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).