4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide

C23H25N3O5S2 — CID 40796098

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C23H25N3O5S2/c1-16-3-4-17(2)26(16)21-9-5-18(6-10-21)23(27)24-19-7-11-22(12-8-19)33(30,31)25-20-13-14-32(28,29)15-20/h3-12,20,25H,13-15H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyOBBKPYLDHBAZIE-HXUWFJFHSA-N
MW487.60 g/mol
LogP2.81
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide (PubChem CID 40796098) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide
PubChem CID40796098
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C23H25N3O5S2/c1-16-3-4-17(2)26(16)21-9-5-18(6-10-21)23(27)24-19-7-11-22(12-8-19)33(30,31)25-20-13-14-32(28,29)15-20/h3-12,20,25H,13-15H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyOBBKPYLDHBAZIE-HXUWFJFHSA-N
XLogP2.81
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]-3-pyrrol-1-ylbenzamide
CID 40795878
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26002695
ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 24680155
N-(4-acetamidophenyl)-4-(cyclopropylsulfamoyl)benzamide
CID 30683390
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 42954274
3-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 90075154
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 24570139
N-(benzhydrylideneamino)-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 43036891

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide (CID 40796098) is 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide?
The InChIKey is OBBKPYLDHBAZIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-16-3-4-17(2)26(16)21-9-5-18(6-10-21)23(27)24-19-7-11-22(12-8-19)33(30,31)25-20-13-14-32(28,29)15-20/h3-12,20,25H,13-15H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide has a molecular weight of 487.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 40796098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).