[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C23H29N3O6S — CID 40796867

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C23H29N3O6S/c1-16(22(27)24-19-9-5-6-10-21(19)31-4)32-23(28)18-15-17(33(29,30)25(2)3)11-12-20(18)26-13-7-8-14-26/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyHTLGHWGBWZMSBN-INIZCTEOSA-N
MW475.57 g/mol
LogP2.73
Rot. Bonds8

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 40796867) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID40796867
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C23H29N3O6S/c1-16(22(27)24-19-9-5-6-10-21(19)31-4)32-23(28)18-15-17(33(29,30)25(2)3)11-12-20(18)26-13-7-8-14-26/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3,(H,24,27)/t16-/m0/s1
InChIKeyHTLGHWGBWZMSBN-INIZCTEOSA-N
XLogP2.73
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796868
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25357547
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25343767
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2639860
N-(2,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 24979674
(1-methoxy-1-oxopropan-2-yl) 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 22109188
N-(2,4-dimethoxyphenyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 30274722
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 27799895

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 40796867) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is HTLGHWGBWZMSBN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-16(22(27)24-19-9-5-6-10-21(19)31-4)32-23(28)18-15-17(33(29,30)25(2)3)11-12-20(18)26-13-7-8-14-26/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3,(H,24,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 475.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 40796867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).