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

C23H29N3O5S — CID 25357547

IUPAC[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C23H29N3O5S/c1-16-9-5-6-10-20(16)24-22(27)17(2)31-23(28)19-15-18(32(29,30)25(3)4)11-12-21(19)26-13-7-8-14-26/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyWUSVZIKRHOTXSN-KRWDZBQOSA-N
MW459.57 g/mol
LogP3.03
Rot. Bonds7

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

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 25357547) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID25357547
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C23H29N3O5S/c1-16-9-5-6-10-20(16)24-22(27)17(2)31-23(28)19-15-18(32(29,30)25(3)4)11-12-21(19)26-13-7-8-14-26/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyWUSVZIKRHOTXSN-KRWDZBQOSA-N
XLogP3.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796867
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 40796868
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 25343767
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2639860
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 6915026
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 27799895
(1-methoxy-1-oxopropan-2-yl) 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 22109188
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 25357041
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 16523214

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 25357547) is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1.
What is the InChIKey of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is WUSVZIKRHOTXSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-9-5-6-10-20(16)24-22(27)17(2)31-23(28)19-15-18(32(29,30)25(3)4)11-12-21(19)26-13-7-8-14-26/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 459.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 25357547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).