4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide

C21H23ClFN3O5S2 — CID 91611479

About 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide

4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide (PubChem CID 91611479) has the molecular formula C21H23ClFN3O5S2 and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
• PubChem CID: 91611479
• Molecular Formula: C21H23ClFN3O5S2
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.08
• IUPAC Name: 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
• SMILES: CN(CCCO)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
• InChI: InChI=1S/C21H23ClFN3O5S2/c1-25(9-2-11-27)20(28)14-3-5-18(16(23)13-14)26-10-7-17(21(26)29)24-33(30,31)12-8-15-4-6-19(22)32-15/h3-7,13,24,27H,2,8-12H2,1H3
• InChIKey: OAGPEMNOWDQVKN-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?

The IUPAC name of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide (CID 91611479) is 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide.

What is the SMILES notation for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?

The canonical SMILES for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide is CN(CCCO)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1.

What is the InChIKey of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?

The InChIKey is OAGPEMNOWDQVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S2/c1-25(9-2-11-27)20(28)14-3-5-18(16(23)13-14)26-10-7-17(21(26)29)24-33(30,31)12-8-15-4-6-19(22)32-15/h3-7,13,24,27H,2,8-12H2,1H3.

What are the key properties of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide?

4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide has a molecular weight of 516.02 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide is sourced from PubChem (CID 91611479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).