(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

C23H28N2O5S — CID 46669757

IUPAC(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)OCc3ccccc3C)CC2=O)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-24(5-2)31(28,29)21-12-10-20(11-13-21)25-15-19(14-22(25)26)23(27)30-16-18-9-7-6-8-17(18)3/h6-13,19H,4-5,14-16H2,1-3H3
InChIKeyLQWWIOOLZXZHOB-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.12
Rot. Bonds8

About (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate

(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 46669757) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID46669757
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)OCc3ccccc3C)CC2=O)cc1
InChIInChI=1S/C23H28N2O5S/c1-4-24(5-2)31(28,29)21-12-10-20(11-13-21)25-15-19(14-22(25)26)23(27)30-16-18-9-7-6-8-17(18)3/h6-13,19H,4-5,14-16H2,1-3H3
InChIKeyLQWWIOOLZXZHOB-UHFFFAOYSA-N
XLogP3.12
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl (3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 51931643
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
N-(2-aminoethyl)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 119383439
(3R)-N-cyclopropyl-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8623353
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 4-[[1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17321875
(3R)-1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40972179
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40972180
(2-chlorophenyl)methyl 1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3400881
N,N-diethyl-4-[(4R)-4-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 51565671
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 46669757) is (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(N2CC(C(=O)OCc3ccccc3C)CC2=O)cc1.
What is the InChIKey of (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LQWWIOOLZXZHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-4-24(5-2)31(28,29)21-12-10-20(11-13-21)25-15-19(14-22(25)26)23(27)30-16-18-9-7-6-8-17(18)3/h6-13,19H,4-5,14-16H2,1-3H3.
What are the key properties of (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate?
(2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 46669757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).