2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid

C20H18F2N2O4S2 — CID 143065367

IUPAC2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(C)(NS(=O)(=O)c1ccc(-c2ncc(F)cc2F)s1)C(=O)O
InChIInChI=1S/C20H18F2N2O4S2/c1-12(13-6-4-3-5-7-13)20(2,19(25)26)24-30(27,28)17-9-8-16(29-17)18-15(22)10-14(21)11-23-18/h3-12,24H,1-2H3,(H,25,26)
InChIKeyYLOIHABDJDQOQY-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.01
Rot. Bonds7

About 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid

2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid (PubChem CID 143065367) has the molecular formula C20H18F2N2O4S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid
PubChem CID143065367
Molecular FormulaC20H18F2N2O4S2
Molecular Weight452.50 g/mol
Exact Mass452.07
IUPAC Name2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(C)(NS(=O)(=O)c1ccc(-c2ncc(F)cc2F)s1)C(=O)O
InChIInChI=1S/C20H18F2N2O4S2/c1-12(13-6-4-3-5-7-13)20(2,19(25)26)24-30(27,28)17-9-8-16(29-17)18-15(22)10-14(21)11-23-18/h3-12,24H,1-2H3,(H,25,26)
InChIKeyYLOIHABDJDQOQY-UHFFFAOYSA-N
XLogP4.01
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid?
The IUPAC name of 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid (CID 143065367) is 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid.
What is the SMILES notation for 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid?
The canonical SMILES for 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid is CC(c1ccccc1)C(C)(NS(=O)(=O)c1ccc(-c2ncc(F)cc2F)s1)C(=O)O.
What is the InChIKey of 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid?
The InChIKey is YLOIHABDJDQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S2/c1-12(13-6-4-3-5-7-13)20(2,19(25)26)24-30(27,28)17-9-8-16(29-17)18-15(22)10-14(21)11-23-18/h3-12,24H,1-2H3,(H,25,26).
What are the key properties of 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid?
2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid has a molecular weight of 452.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylbutanoic acid is sourced from PubChem (CID 143065367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).