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

C23H21F2NO5S2 — CID 59692617

IUPACtrans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)CO)c2)s1)C(=O)O
InChIInChI=1S/C23H21F2NO5S2/c1-21(16-7-3-2-4-8-16)13-22(21,20(28)29)26-33(30,31)19-11-10-18(32-19)15-6-5-9-17(12-15)23(24,25)14-27/h2-12,26-27H,13-14H2,1H3,(H,28,29)/t21-,22-/m1/s1
InChIKeyCPPNUMROHJEKLG-FGZHOGPDSA-N
MW493.55 g/mol
LogP3.96
Rot. Bonds8

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

trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692617) has the molecular formula C23H21F2NO5S2 and a molecular weight of 493.55 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692617
Molecular FormulaC23H21F2NO5S2
Molecular Weight493.55 g/mol
Exact Mass493.08
IUPAC Nametrans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)CO)c2)s1)C(=O)O
InChIInChI=1S/C23H21F2NO5S2/c1-21(16-7-3-2-4-8-16)13-22(21,20(28)29)26-33(30,31)19-11-10-18(32-19)15-6-5-9-17(12-15)23(24,25)14-27/h2-12,26-27H,13-14H2,1H3,(H,28,29)/t21-,22-/m1/s1
InChIKeyCPPNUMROHJEKLG-FGZHOGPDSA-N
XLogP3.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692617) is trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)CO)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is CPPNUMROHJEKLG-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H21F2NO5S2/c1-21(16-7-3-2-4-8-16)13-22(21,20(28)29)26-33(30,31)19-11-10-18(32-19)15-6-5-9-17(12-15)23(24,25)14-27/h2-12,26-27H,13-14H2,1H3,(H,28,29)/t21-,22-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 493.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).