[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C21H23NO5S — CID 2553685

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-15-5-7-17(8-6-15)20(23)16(2)27-21(24)18-9-11-19(12-10-18)28(25,26)22-13-3-4-14-22/h5-12,16H,3-4,13-14H2,1-2H3/t16-/m0/s1
InChIKeyONDNFOLKLIOJAQ-INIZCTEOSA-N
MW401.48 g/mol
LogP3.21
Rot. Bonds6

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553685) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553685
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H23NO5S/c1-15-5-7-17(8-6-15)20(23)16(2)27-21(24)18-9-11-19(12-10-18)28(25,26)22-13-3-4-14-22/h5-12,16H,3-4,13-14H2,1-2H3/t16-/m0/s1
InChIKeyONDNFOLKLIOJAQ-INIZCTEOSA-N
XLogP3.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2638111
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553685) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ONDNFOLKLIOJAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15-5-7-17(8-6-15)20(23)16(2)27-21(24)18-9-11-19(12-10-18)28(25,26)22-13-3-4-14-22/h5-12,16H,3-4,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 401.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).