1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide

C21H23N3O3S — CID 75511767

IUPAC1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-15-12-20(16(2)24(15)14-18-6-4-3-5-7-18)21(25)23-13-17-8-10-19(11-9-17)28(22,26)27/h3-12H,13-14H2,1-2H3,(H,23,25)(H2,22,26,27)
InChIKeyWMKGXTQBTKCRAF-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.73
Rot. Bonds6

About 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide

1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide (PubChem CID 75511767) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
PubChem CID75511767
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-15-12-20(16(2)24(15)14-18-6-4-3-5-7-18)21(25)23-13-17-8-10-19(11-9-17)28(22,26)27/h3-12H,13-14H2,1-2H3,(H,23,25)(H2,22,26,27)
InChIKeyWMKGXTQBTKCRAF-UHFFFAOYSA-N
XLogP2.73
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
CID 7131107
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
N-[4-(furan-2-carbonylamino)phenyl]-2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 166200883
N-(2-amino-2-ethylbutyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119641511
2-bromo-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 1150876
N-[(4-aminopyrimidin-2-yl)methyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 75447829
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
1-benzyl-2,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 86979094
1-benzyl-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 34438181
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide (CID 75511767) is 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is WMKGXTQBTKCRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-12-20(16(2)24(15)14-18-6-4-3-5-7-18)21(25)23-13-17-8-10-19(11-9-17)28(22,26)27/h3-12H,13-14H2,1-2H3,(H,23,25)(H2,22,26,27).
What are the key properties of 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide?
1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 75511767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).