trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C20H16F2N2O4S2 — CID 59692906

IUPACtrans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ncc(F)cc2F)s1)C(=O)O
InChIInChI=1S/C20H16F2N2O4S2/c1-19(12-5-3-2-4-6-12)11-20(19,18(25)26)24-30(27,28)16-8-7-15(29-16)17-14(22)9-13(21)10-23-17/h2-10,24H,11H2,1H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyZBXRDIOAQNVNGQ-WOJBJXKFSA-N
MW450.49 g/mol
LogP3.55
Rot. Bonds6

About trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692906) has the molecular formula C20H16F2N2O4S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692906
Molecular FormulaC20H16F2N2O4S2
Molecular Weight450.49 g/mol
Exact Mass450.05
IUPAC Nametrans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ncc(F)cc2F)s1)C(=O)O
InChIInChI=1S/C20H16F2N2O4S2/c1-19(12-5-3-2-4-6-12)11-20(19,18(25)26)24-30(27,28)16-8-7-15(29-16)17-14(22)9-13(21)10-23-17/h2-10,24H,11H2,1H3,(H,25,26)/t19-,20-/m1/s1
InChIKeyZBXRDIOAQNVNGQ-WOJBJXKFSA-N
XLogP3.55
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692906) is trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ncc(F)cc2F)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ZBXRDIOAQNVNGQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H16F2N2O4S2/c1-19(12-5-3-2-4-6-12)11-20(19,18(25)26)24-30(27,28)16-8-7-15(29-16)17-14(22)9-13(21)10-23-17/h2-10,24H,11H2,1H3,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(3,5-difluoro-2-pyridinyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).