[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid

C24H24FN3O6S — CID 118377411

About [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid

[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 118377411) has the molecular formula C24H24FN3O6S and a molecular weight of 501.54 g/mol. Its IUPAC name is [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
• PubChem CID: 118377411
• Molecular Formula: C24H24FN3O6S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.14
• IUPAC Name: [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid
• SMILES: CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)NC3CC3)c2)c1)C(=O)O
• InChI: InChI=1S/C24H24FN3O6S/c1-27(24(30)31)13-16-11-22(20-7-2-3-8-21(20)25)28(14-16)35(32,33)19-6-4-5-18(12-19)34-15-23(29)26-17-9-10-17/h2-8,11-12,14,17H,9-10,13,15H2,1H3,(H,26,29)(H,30,31)
• InChIKey: XTOFRPCIXYZKRE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?

The IUPAC name of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid (CID 118377411) is [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid.

What is the SMILES notation for [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?

The canonical SMILES for [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)NC3CC3)c2)c1)C(=O)O.

What is the InChIKey of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?

The InChIKey is XTOFRPCIXYZKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O6S/c1-27(24(30)31)13-16-11-22(20-7-2-3-8-21(20)25)28(14-16)35(32,33)19-6-4-5-18(12-19)34-15-23(29)26-17-9-10-17/h2-8,11-12,14,17H,9-10,13,15H2,1H3,(H,26,29)(H,30,31).

What are the key properties of [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid?

[1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 501.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 118377411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).