[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C26H26N2O6S — CID 41000605

IUPAC[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1cccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)c1
InChIInChI=1S/C26H26N2O6S/c1-33-22-13-8-12-21(18-22)27-25(29)24(19-9-3-2-4-10-19)34-26(30)20-11-7-14-23(17-20)35(31,32)28-15-5-6-16-28/h2-4,7-14,17-18,24H,5-6,15-16H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyJFHMRPYYXBTDTH-XMMPIXPASA-N
MW494.57 g/mol
LogP4.02
Rot. Bonds8

About [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 41000605) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID41000605
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1cccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)c1
InChIInChI=1S/C26H26N2O6S/c1-33-22-13-8-12-21(18-22)27-25(29)24(19-9-3-2-4-10-19)34-26(30)20-11-7-14-23(17-20)35(31,32)28-15-5-6-16-28/h2-4,7-14,17-18,24H,5-6,15-16H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyJFHMRPYYXBTDTH-XMMPIXPASA-N
XLogP4.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 98413074
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4796543
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
N-(3-methoxyphenyl)-2-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 17482508
(2S)-N-(3-methoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 40814254
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 41000605) is [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is JFHMRPYYXBTDTH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-33-22-13-8-12-21(18-22)27-25(29)24(19-9-3-2-4-10-19)34-26(30)20-11-7-14-23(17-20)35(31,32)28-15-5-6-16-28/h2-4,7-14,17-18,24H,5-6,15-16H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 41000605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).