methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate

C16H21ClN2O5S — CID 113145674

IUPACmethyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)N2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-24-16(21)12-5-6-13(17)14(11-12)19(25(2,22)23)10-7-15(20)18-8-3-4-9-18/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySEGFEXREEQXCQH-UHFFFAOYSA-N
MW388.87 g/mol
LogP1.91
Rot. Bonds6

About methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate

methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate (PubChem CID 113145674) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate
PubChem CID113145674
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Namemethyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)N2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C16H21ClN2O5S/c1-24-16(21)12-5-6-13(17)14(11-12)19(25(2,22)23)10-7-15(20)18-8-3-4-9-18/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeySEGFEXREEQXCQH-UHFFFAOYSA-N
XLogP1.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate 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

methyl 4-chloro-3-[methylsulfonyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 113145668
N-(3-chloro-2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113143965
N-(5-chloro-2-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113144037
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethoxyphenyl)methanesulfonamide
CID 113145157
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide
CID 113145116
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-(3-chloro-4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113144245
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 113142063
ethyl 2-[methylsulfonyl-(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 113146683
N-(2,5-dichlorophenyl)-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]methanesulfonamide
CID 21368354
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate (CID 113145674) is methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate is COC(=O)c1ccc(Cl)c(N(CCC(=O)N2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate?
The InChIKey is SEGFEXREEQXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-24-16(21)12-5-6-13(17)14(11-12)19(25(2,22)23)10-7-15(20)18-8-3-4-9-18/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate?
methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate has a molecular weight of 388.87 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[methylsulfonyl-(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzoate is sourced from PubChem (CID 113145674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).