3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

C21H20N4O6S — CID 24502638

IUPAC3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C21H20N4O6S/c1-13(26)15-11-18(22-12-15)21(28)24-23-20(27)14-6-5-7-16(10-14)32(29,30)25-17-8-3-4-9-19(17)31-2/h3-12,22,25H,1-2H3,(H,23,27)(H,24,28)
InChIKeyVWTKXMAWTSOWLE-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.10
Rot. Bonds7

About 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 24502638) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID24502638
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C21H20N4O6S/c1-13(26)15-11-18(22-12-15)21(28)24-23-20(27)14-6-5-7-16(10-14)32(29,30)25-17-8-3-4-9-19(17)31-2/h3-12,22,25H,1-2H3,(H,23,27)(H,24,28)
InChIKeyVWTKXMAWTSOWLE-UHFFFAOYSA-N
XLogP2.10
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
3-[(cyclopropanecarbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2666822
N-(2-methoxyphenyl)-3-[(2-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 24622460
3-[(furan-2-carbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2084798
N-(2-methoxyphenyl)-3-[[(4-pyrrol-1-ylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24517530
[(2S)-1-[2-[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]urea
CID 2520940
N-benzyl-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 2329574
3-[(2-methoxyphenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 51163765
N-(3-hydroxy-5-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 75452209
3-[[1-(5-fluoro-2-hydroxyphenyl)ethenylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2692046
3-[(2-methoxyphenyl)sulfamoyl]-N-(2-methylbutan-2-yl)benzamide
CID 51185857
3-[(2-methoxyphenyl)sulfamoyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370167

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 24502638) is 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cc(C(C)=O)c[nH]2)c1.
What is the InChIKey of 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is VWTKXMAWTSOWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-13(26)15-11-18(22-12-15)21(28)24-23-20(27)14-6-5-7-16(10-14)32(29,30)25-17-8-3-4-9-19(17)31-2/h3-12,22,25H,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 456.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24502638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).