N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide

C22H24Cl2N4O7S — CID 54704631

About N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 54704631) has the molecular formula C22H24Cl2N4O7S and a molecular weight of 559.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
• PubChem CID: 54704631
• Molecular Formula: C22H24Cl2N4O7S
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.07
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
• SMILES: Cc1noc(C)c1S(=O)(=O)NC(=O)CCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O
• InChI: InChI=1S/C22H24Cl2N4O7S/c1-12-20(13(2)35-25-12)36(33,34)26-18(29)5-4-8-28-11-15(19(30)22(28)32)21(31)27(3)10-14-6-7-16(23)17(24)9-14/h6-7,9,30H,4-5,8,10-11H2,1-3H3,(H,26,29)
• InChIKey: JQLASQIUPAVGBJ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 150.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 54704631) is N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide is Cc1noc(C)c1S(=O)(=O)NC(=O)CCCN1CC(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)=C(O)C1=O.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide?

The InChIKey is JQLASQIUPAVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O7S/c1-12-20(13(2)35-25-12)36(33,34)26-18(29)5-4-8-28-11-15(19(30)22(28)32)21(31)27(3)10-14-6-7-16(23)17(24)9-14/h6-7,9,30H,4-5,8,10-11H2,1-3H3,(H,26,29).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide?

N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 559.43 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 54704631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).