(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate

C22H26N2O6S — CID 43005274

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H26N2O6S/c1-15-6-9-18(10-7-15)23-31(27,28)20-14-17(8-11-19(20)29-3)22(26)30-16(2)21(25)24-12-4-5-13-24/h6-11,14,16,23H,4-5,12-13H2,1-3H3
InChIKeyVRGXWKSPOVVNJP-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.97
Rot. Bonds7

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 43005274) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID43005274
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)N2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H26N2O6S/c1-15-6-9-18(10-7-15)23-31(27,28)20-14-17(8-11-19(20)29-3)22(26)30-16(2)21(25)24-12-4-5-13-24/h6-11,14,16,23H,4-5,12-13H2,1-3H3
InChIKeyVRGXWKSPOVVNJP-UHFFFAOYSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 2449564
2-methoxy-5-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347501
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 4-chloro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25331358
2-methoxy-5-(4-methylidenepiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 56570710
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 27734150
4-methoxy-3-[(4-methylphenyl)sulfamoyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9300536
N-cyclopentyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164185
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884869
N-[(1R)-1-cyclopropylethyl]-4-methoxy-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 51648761
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
N-cyclohexyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46556722
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25331106

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 43005274) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is COc1ccc(C(=O)OC(C)C(=O)N2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is VRGXWKSPOVVNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15-6-9-18(10-7-15)23-31(27,28)20-14-17(8-11-19(20)29-3)22(26)30-16(2)21(25)24-12-4-5-13-24/h6-11,14,16,23H,4-5,12-13H2,1-3H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 446.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 43005274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).