1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

C22H21N5O4S — CID 17120650

IUPAC1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)c1
InChIInChI=1S/C22H21N5O4S/c1-15-4-2-5-18(12-15)27-14-16(13-20(27)28)21(29)25-17-6-8-19(9-7-17)32(30,31)26-22-23-10-3-11-24-22/h2-12,16H,13-14H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyUCODIVMPKKKJCS-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.58
Rot. Bonds6

About 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 17120650) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID17120650
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)c1
InChIInChI=1S/C22H21N5O4S/c1-15-4-2-5-18(12-15)27-14-16(13-20(27)28)21(29)25-17-6-8-19(9-7-17)32(30,31)26-22-23-10-3-11-24-22/h2-12,16H,13-14H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyUCODIVMPKKKJCS-UHFFFAOYSA-N
XLogP2.58
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41032268
(3R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1154558
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40783780
(3R)-1-(3-methoxyphenyl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40932410
4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9005077
1-cyclopentyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17081418
(3S)-1-cyclohexyl-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 51698449
(3S)-N-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017598
1-(3-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17120734
(3S)-N-(4-butoxyphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529153
(3S)-N-(4-cyanophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892565
(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2218530

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (CID 17120650) is 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UCODIVMPKKKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-15-4-2-5-18(12-15)27-14-16(13-20(27)28)21(29)25-17-6-8-19(9-7-17)32(30,31)26-22-23-10-3-11-24-22/h2-12,16H,13-14H2,1H3,(H,25,29)(H,23,24,26).
What are the key properties of 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 17120650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).