4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide

C22H20N4O5S — CID 166204063

IUPAC4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H20N4O5S/c1-14-12-19(15(2)26(14)17-8-10-18(11-9-17)32(23,29)30)20(27)13-25-21(24-31-22(25)28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,23,29,30)
InChIKeyQZUYEJFQEVHPTP-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.44
Rot. Bonds6

About 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide

4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 166204063) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID166204063
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H20N4O5S/c1-14-12-19(15(2)26(14)17-8-10-18(11-9-17)32(23,29)30)20(27)13-25-21(24-31-22(25)28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,23,29,30)
InChIKeyQZUYEJFQEVHPTP-UHFFFAOYSA-N
XLogP2.44
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide (CID 166204063) is 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide is Cc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is QZUYEJFQEVHPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-14-12-19(15(2)26(14)17-8-10-18(11-9-17)32(23,29)30)20(27)13-25-21(24-31-22(25)28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,23,29,30).
What are the key properties of 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide?
4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 452.49 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 166204063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).