2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H7F3N2O4S2 — CID 106265744

IUPAC2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(C#N)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O4S2/c1-8(7(15)16,9(10,11)12)14-20(17,18)6-3-2-5(4-13)19-6/h2-3,14H,1H3,(H,15,16)
InChIKeyCBNBXEBQDAXXSK-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.30
Rot. Bonds4

About 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 106265744) has the molecular formula C9H7F3N2O4S2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID106265744
Molecular FormulaC9H7F3N2O4S2
Molecular Weight328.29 g/mol
Exact Mass327.98
IUPAC Name2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(C#N)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O4S2/c1-8(7(15)16,9(10,11)12)14-20(17,18)6-3-2-5(4-13)19-6/h2-3,14H,1H3,(H,15,16)
InChIKeyCBNBXEBQDAXXSK-UHFFFAOYSA-N
XLogP1.30
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(2,5-Dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792042
3,3,3-Trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 79793518
2-[(5-Ethylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793614
2-[(5-Cyanothiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106265724
3-Methyl-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 121778585
2-[[5-(Trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 121778599
(2S)-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 121778609
(2S)-3-methyl-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 121778617
(2R)-3-methyl-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 121778627
(2R)-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 121778639
2-[(5-Ethylthiophen-2-yl)sulfonylamino]-2-methylpropanoic acid
CID 54947369
2-[(2,5-Dimethylthiophen-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 61262302

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 106265744) is 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NS(=O)(=O)c1ccc(C#N)s1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CBNBXEBQDAXXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4S2/c1-8(7(15)16,9(10,11)12)14-20(17,18)6-3-2-5(4-13)19-6/h2-3,14H,1H3,(H,15,16).
What are the key properties of 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 328.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyanothiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 106265744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).