2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N2O4S — CID 79258815

IUPAC2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C9H11F3N2O4S/c1-13-3-2-7(4-13)19(17,18)14(5-8(15)16)6-9(10,11)12/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyJYSCERQREVBBBP-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.66
Rot. Bonds5

About 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258815) has the molecular formula C9H11F3N2O4S and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258815
Molecular FormulaC9H11F3N2O4S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1
InChIInChI=1S/C9H11F3N2O4S/c1-13-3-2-7(4-13)19(17,18)14(5-8(15)16)6-9(10,11)12/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyJYSCERQREVBBBP-UHFFFAOYSA-N
XLogP0.66
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258815) is 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c1.
What is the InChIKey of 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JYSCERQREVBBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S/c1-13-3-2-7(4-13)19(17,18)14(5-8(15)16)6-9(10,11)12/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 300.26 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).