1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide

C21H27N3O5S2 — CID 55335881

IUPAC1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-15(2)23-30(26,27)18-12-8-17(9-13-18)22-21(25)20-5-4-14-24(20)31(28,29)19-10-6-16(3)7-11-19/h6-13,15,20,23H,4-5,14H2,1-3H3,(H,22,25)
InChIKeyFRTLFSOLHRBAIC-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.47
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide

1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 55335881) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID55335881
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-15(2)23-30(26,27)18-12-8-17(9-13-18)22-21(25)20-5-4-14-24(20)31(28,29)19-10-6-16(3)7-11-19/h6-13,15,20,23H,4-5,14H2,1-3H3,(H,22,25)
InChIKeyFRTLFSOLHRBAIC-UHFFFAOYSA-N
XLogP2.47
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 22109281
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
1-(2-methylpropanoyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55875608
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
N-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 4534701
(2S)-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55943643
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42486342
(2R)-N-[4-(acetylsulfamoyl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2095948

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide (CID 55335881) is 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is FRTLFSOLHRBAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-15(2)23-30(26,27)18-12-8-17(9-13-18)22-21(25)20-5-4-14-24(20)31(28,29)19-10-6-16(3)7-11-19/h6-13,15,20,23H,4-5,14H2,1-3H3,(H,22,25).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55335881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).