2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide

C21H23N3O4S — CID 60612992

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide
SMILESCOc1ccc(NC(=O)c2cc(C)ccc2-n2c(C)ccc2C)cc1S(N)(=O)=O
InChIInChI=1S/C21H23N3O4S/c1-13-5-9-18(24-14(2)6-7-15(24)3)17(11-13)21(25)23-16-8-10-19(28-4)20(12-16)29(22,26)27/h5-12H,1-4H3,(H,23,25)(H2,22,26,27)
InChIKeyCYIGSNNVNPWKHQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.31
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide

2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide (PubChem CID 60612992) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide
PubChem CID60612992
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide
SMILESCOc1ccc(NC(=O)c2cc(C)ccc2-n2c(C)ccc2C)cc1S(N)(=O)=O
InChIInChI=1S/C21H23N3O4S/c1-13-5-9-18(24-14(2)6-7-15(24)3)17(11-13)21(25)23-16-8-10-19(28-4)20(12-16)29(22,26)27/h5-12H,1-4H3,(H,23,25)(H2,22,26,27)
InChIKeyCYIGSNNVNPWKHQ-UHFFFAOYSA-N
XLogP3.31
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-N-(4-methyl-3-sulfamoylphenyl)benzamide
CID 9257170
N-(4-methoxy-3-sulfamoylphenyl)-2,2-dimethylpropanamide
CID 43082414
3,5-dichloro-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 26929610
N-(4-methoxy-3-sulfamoylphenyl)-1-methylpyrrole-2-carboxamide
CID 60631248
N-(3,5-dimethylphenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36704961
5-acetyl-N-(4-methoxy-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 9088476
N-(4-methoxy-3-sulfamoylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 60631239
2-(4-fluorobenzoyl)-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 55551358
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
N-(4-methoxy-3-sulfamoylphenyl)pyridazine-4-carboxamide
CID 115742535
(2S)-N-(4-methoxy-3-sulfamoylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9428550
2-amino-N-(4-methoxy-3-methylphenyl)-5-methylbenzamide
CID 62510394

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide (CID 60612992) is 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide is COc1ccc(NC(=O)c2cc(C)ccc2-n2c(C)ccc2C)cc1S(N)(=O)=O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide?
The InChIKey is CYIGSNNVNPWKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-5-9-18(24-14(2)6-7-15(24)3)17(11-13)21(25)23-16-8-10-19(28-4)20(12-16)29(22,26)27/h5-12H,1-4H3,(H,23,25)(H2,22,26,27).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide?
2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide has a molecular weight of 413.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methoxy-3-sulfamoylphenyl)-5-methylbenzamide is sourced from PubChem (CID 60612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).