1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C22H26N2O4S — CID 55899972

IUPAC1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)NCc3ccc(CS(C)(=O)=O)cc3)CC2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-16-3-5-18(6-4-16)13-24-14-20(11-21(24)25)22(26)23-12-17-7-9-19(10-8-17)15-29(2,27)28/h3-10,20H,11-15H2,1-2H3,(H,23,26)
InChIKeyTZZCMKBWQYZRGC-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.20
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55899972) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55899972
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CN2CC(C(=O)NCc3ccc(CS(C)(=O)=O)cc3)CC2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-16-3-5-18(6-4-16)13-24-14-20(11-21(24)25)22(26)23-12-17-7-9-19(10-8-17)15-29(2,27)28/h3-10,20H,11-15H2,1-2H3,(H,23,26)
InChIKeyTZZCMKBWQYZRGC-UHFFFAOYSA-N
XLogP2.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 124697193
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
(3R)-1-[(4-methylphenyl)methyl]-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 129397090
1-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 45234331
1-benzyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 108761239
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9374070
N-[3-(dimethylamino)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78781061
(3S)-N-(4-amino-3,5-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51858383
2-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244730
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
1-(2,6-diethylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113186866

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 55899972) is 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CN2CC(C(=O)NCc3ccc(CS(C)(=O)=O)cc3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TZZCMKBWQYZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-3-5-18(6-4-16)13-24-14-20(11-21(24)25)22(26)23-12-17-7-9-19(10-8-17)15-29(2,27)28/h3-10,20H,11-15H2,1-2H3,(H,23,26).
What are the key properties of 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55899972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).