[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C26H22N2O6S2 — CID 2402847

IUPAC[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIInChI=1S/C26H22N2O6S2/c1-33-20-12-7-11-19(17-20)27-25(29)24(18-9-3-2-4-10-18)34-26(30)21-13-5-6-14-22(21)28-36(31,32)23-15-8-16-35-23/h2-17,24,28H,1H3,(H,27,29)/t24-/m0/s1
InChIKeyPIHGOYCYJTVKIQ-DEOSSOPVSA-N
MW522.60 g/mol
LogP5.09
Rot. Bonds9

About [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2402847) has the molecular formula C26H22N2O6S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2402847
Molecular FormulaC26H22N2O6S2
Molecular Weight522.60 g/mol
Exact Mass522.09
IUPAC Name[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIInChI=1S/C26H22N2O6S2/c1-33-20-12-7-11-19(17-20)27-25(29)24(18-9-3-2-4-10-18)34-26(30)21-13-5-6-14-22(21)28-36(31,32)23-15-8-16-35-23/h2-17,24,28H,1H3,(H,27,29)/t24-/m0/s1
InChIKeyPIHGOYCYJTVKIQ-DEOSSOPVSA-N
XLogP5.09
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(4-bromophenyl)sulfonylamino]benzoate
CID 4969062
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 25040906
N-(3-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)naphthalene-2-carboxamide
CID 24628378
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23766266
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
1-(3-methoxyphenyl)-3-thiophen-2-ylsulfonylurea
CID 95560374

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 2402847) is [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is PIHGOYCYJTVKIQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N2O6S2/c1-33-20-12-7-11-19(17-20)27-25(29)24(18-9-3-2-4-10-18)34-26(30)21-13-5-6-14-22(21)28-36(31,32)23-15-8-16-35-23/h2-17,24,28H,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 522.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2402847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).