trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

C22H20FNO5S2 — CID 59692911

IUPACtrans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(CO)c(F)c2)s1)C(=O)O
InChIInChI=1S/C22H20FNO5S2/c1-21(16-5-3-2-4-6-16)13-22(21,20(26)27)24-31(28,29)19-10-9-18(30-19)14-7-8-15(12-25)17(23)11-14/h2-11,24-25H,12-13H2,1H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyJUZVMGGSGQDQHD-FGZHOGPDSA-N
MW461.54 g/mol
LogP3.51
Rot. Bonds7

About trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692911) has the molecular formula C22H20FNO5S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692911
Molecular FormulaC22H20FNO5S2
Molecular Weight461.54 g/mol
Exact Mass461.08
IUPAC Nametrans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(CO)c(F)c2)s1)C(=O)O
InChIInChI=1S/C22H20FNO5S2/c1-21(16-5-3-2-4-6-16)13-22(21,20(26)27)24-31(28,29)19-10-9-18(30-19)14-7-8-15(12-25)17(23)11-14/h2-11,24-25H,12-13H2,1H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyJUZVMGGSGQDQHD-FGZHOGPDSA-N
XLogP3.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.51
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-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692911) is trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(CO)c(F)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JUZVMGGSGQDQHD-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H20FNO5S2/c1-21(16-5-3-2-4-6-16)13-22(21,20(26)27)24-31(28,29)19-10-9-18(30-19)14-7-8-15(12-25)17(23)11-14/h2-11,24-25H,12-13H2,1H3,(H,26,27)/t21-,22-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[3-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of 3.51, 7 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-fluoro-4-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).