[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C24H30FN3O5S — CID 25326377

IUPAC[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C24H30FN3O5S/c1-17(23(29)27(4)16-18-8-7-9-19(25)14-18)33-24(30)21-15-20(34(31,32)26(2)3)10-11-22(21)28-12-5-6-13-28/h7-11,14-15,17H,5-6,12-13,16H2,1-4H3/t17-/m1/s1
InChIKeyUCUOHYHSTZYXGQ-QGZVFWFLSA-N
MW491.59 g/mol
LogP2.88
Rot. Bonds8

About [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 25326377) has the molecular formula C24H30FN3O5S and a molecular weight of 491.59 g/mol. Its IUPAC name is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID25326377
Molecular FormulaC24H30FN3O5S
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC Name[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C24H30FN3O5S/c1-17(23(29)27(4)16-18-8-7-9-19(25)14-18)33-24(30)21-15-20(34(31,32)26(2)3)10-11-22(21)28-12-5-6-13-28/h7-11,14-15,17H,5-6,12-13,16H2,1-4H3/t17-/m1/s1
InChIKeyUCUOHYHSTZYXGQ-QGZVFWFLSA-N
XLogP2.88
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976265
5-(dimethylsulfamoyl)-N-[2-(3-fluorophenyl)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 31737983
N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2639860
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25343767
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25357547
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332952
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332951
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796868
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796867

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 25326377) is [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is UCUOHYHSTZYXGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30FN3O5S/c1-17(23(29)27(4)16-18-8-7-9-19(25)14-18)33-24(30)21-15-20(34(31,32)26(2)3)10-11-22(21)28-12-5-6-13-28/h7-11,14-15,17H,5-6,12-13,16H2,1-4H3/t17-/m1/s1.
What are the key properties of [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 491.59 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 25326377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).