1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide

C22H24ClN3O3S — CID 55909395

IUPAC1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-15-13-20(16(2)26(15)19-11-9-18(23)10-12-19)22(27)24-14-17-7-5-6-8-21(17)30(28,29)25(3)4/h5-13H,14H2,1-4H3,(H,24,27)
InChIKeyDCTIGJRTWXXHPM-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.93
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide

1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55909395) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID55909395
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-15-13-20(16(2)26(15)19-11-9-18(23)10-12-19)22(27)24-14-17-7-5-6-8-21(17)30(28,29)25(3)4/h5-13H,14H2,1-4H3,(H,24,27)
InChIKeyDCTIGJRTWXXHPM-UHFFFAOYSA-N
XLogP3.93
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 41266673
5-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-fluorobenzamide
CID 30459248
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
1-(4-chlorophenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55973072
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 24614043
1-(3-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33207160
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55608162
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 51319254
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 41267217
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 51319097
2-(3,5-dimethylpyrazol-1-yl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 46472171

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 55909395) is 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is DCTIGJRTWXXHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15-13-20(16(2)26(15)19-11-9-18(23)10-12-19)22(27)24-14-17-7-5-6-8-21(17)30(28,29)25(3)4/h5-13H,14H2,1-4H3,(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55909395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).