5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

C21H19Cl2N3O4S — CID 25187808

IUPAC5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2Cl)[nH]c(C(N)=O)c1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4S/c1-12-17(21(28)26(2)11-13-6-3-4-9-16(13)23)25-18(20(24)27)19(12)31(29,30)15-8-5-7-14(22)10-15/h3-10,25H,11H2,1-2H3,(H2,24,27)
InChIKeyQGCVUWAXOFEUMH-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.83
Rot. Bonds6

About 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 25187808) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID25187808
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Name5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2Cl)[nH]c(C(N)=O)c1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4S/c1-12-17(21(28)26(2)11-13-6-3-4-9-16(13)23)25-18(20(24)27)19(12)31(29,30)15-8-5-7-14(22)10-15/h3-10,25H,11H2,1-2H3,(H2,24,27)
InChIKeyQGCVUWAXOFEUMH-UHFFFAOYSA-N
XLogP3.83
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25187241
3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25188343
5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 68704038
5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 68699716
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
N-[(2-chlorophenyl)methyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 26731966
3-amino-N-[(2-chlorophenyl)methyl]-N,4-dimethylbenzamide
CID 60937650
3-acetamido-N-[(2-chlorophenyl)methyl]-N-methylbenzamide
CID 7677286
5-[(2-chlorophenyl)methyl-methylsulfamoyl]-2-methylbenzamide
CID 34035463
2-chloro-N-[(2-chlorophenyl)methyl]-5-hydroxy-N-methylbenzamide
CID 106501484
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 30827481
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (CID 25187808) is 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is Cc1c(C(=O)N(C)Cc2ccccc2Cl)[nH]c(C(N)=O)c1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is QGCVUWAXOFEUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c1-12-17(21(28)26(2)11-13-6-3-4-9-16(13)23)25-18(20(24)27)19(12)31(29,30)15-8-5-7-14(22)10-15/h3-10,25H,11H2,1-2H3,(H2,24,27).
What are the key properties of 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 480.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 25187808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).