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

C21H20ClN3O4S — CID 25187241

IUPAC3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2Cl)[nH]c(C(N)=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4S/c1-13-17(21(27)25(2)12-14-8-6-7-11-16(14)22)24-18(20(23)26)19(13)30(28,29)15-9-4-3-5-10-15/h3-11,24H,12H2,1-2H3,(H2,23,26)
InChIKeyDBPDLQNWDWUWEZ-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.18
Rot. Bonds6

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

3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 25187241) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID25187241
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2Cl)[nH]c(C(N)=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4S/c1-13-17(21(27)25(2)12-14-8-6-7-11-16(14)22)24-18(20(23)26)19(13)30(28,29)15-9-4-3-5-10-15/h3-11,24H,12H2,1-2H3,(H2,23,26)
InChIKeyDBPDLQNWDWUWEZ-UHFFFAOYSA-N
XLogP3.18
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-[(2-chlorophenyl)methyl]-3-(3-chlorophenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25187808
3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 25188343
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
CID 68699716
2-[(2-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399794
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 30827481
N-[(2-chlorophenyl)methyl]-N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 26731966
2-(2-aminophenyl)-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 61117245
ethyl 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetate
CID 47103192
3-amino-N-[(2-chlorophenyl)methyl]-N,4-dimethylbenzamide
CID 60937650
N-[(2-chlorophenyl)methyl]-4-hydrazinyl-N-methylbenzamide
CID 62242071
1-[(2-chlorophenyl)methyl]-1-methyl-3-(2-phenylethyl)urea
CID 27533879

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (CID 25187241) is 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is Cc1c(C(=O)N(C)Cc2ccccc2Cl)[nH]c(C(N)=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is DBPDLQNWDWUWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-13-17(21(27)25(2)12-14-8-6-7-11-16(14)22)24-18(20(23)26)19(13)30(28,29)15-9-4-3-5-10-15/h3-11,24H,12H2,1-2H3,(H2,23,26).
What are the key properties of 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 445.93 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-N-[(2-chlorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 25187241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).