benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C19H21NO4S — CID 2968798

IUPACbenzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-9-11-17(12-10-15)25(22,23)20-13-5-8-18(20)19(21)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3
InChIKeyXTDQCAVAQMLTEJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.89
Rot. Bonds5

About benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2968798) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2968798
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namebenzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO4S/c1-15-9-11-17(12-10-15)25(22,23)20-13-5-8-18(20)19(21)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3
InChIKeyXTDQCAVAQMLTEJ-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate 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

1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
Phenyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999698
(3-methylphenyl)methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)butanoate
CID 16060247
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-(3-Phenyl-acryloyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569024
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Benzenesulfonyl-4-(3-phenyl-acryloyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569058
KCC2 blocker 1
CID 46866400
benzyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384063
(4-methylphenyl)methyl (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16060202
(3-methylphenyl)methyl (2S)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16060203
(4-methylphenyl)methyl (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)butanoate
CID 16060248

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2968798) is benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XTDQCAVAQMLTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-15-9-11-17(12-10-15)25(22,23)20-13-5-8-18(20)19(21)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2968798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).