3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid

C9H11F3N2O4S — CID 79792889

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
SMILESCn1ccc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C9H11F3N2O4S/c1-8(7(15)16,9(10,11)12)13-19(17,18)6-3-4-14(2)5-6/h3-5,13H,1-2H3,(H,15,16)
InChIKeyKIEAEGHIVWOFKI-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.71
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid (PubChem CID 79792889) has the molecular formula C9H11F3N2O4S and a molecular weight of 300.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
PubChem CID79792889
Molecular FormulaC9H11F3N2O4S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
SMILESCn1ccc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C9H11F3N2O4S/c1-8(7(15)16,9(10,11)12)13-19(17,18)6-3-4-14(2)5-6/h3-5,13H,1-2H3,(H,15,16)
InChIKeyKIEAEGHIVWOFKI-UHFFFAOYSA-N
XLogP0.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid (CID 79792889) is 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid is Cn1ccc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid?
The InChIKey is KIEAEGHIVWOFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S/c1-8(7(15)16,9(10,11)12)13-19(17,18)6-3-4-14(2)5-6/h3-5,13H,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid has a molecular weight of 300.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 79792889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).