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

C21H18FNO5S2 — CID 59692748

IUPACtrans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(F)c(O)c2)s1)C(=O)O
InChIInChI=1S/C21H18FNO5S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(25)26)23-30(27,28)18-10-9-17(29-18)13-7-8-15(22)16(24)11-13/h2-11,23-24H,12H2,1H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyQKPORNYSNZVZBJ-NHCUHLMSSA-N
MW447.51 g/mol
LogP3.72
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692748) has the molecular formula C21H18FNO5S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692748
Molecular FormulaC21H18FNO5S2
Molecular Weight447.51 g/mol
Exact Mass447.06
IUPAC Nametrans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(F)c(O)c2)s1)C(=O)O
InChIInChI=1S/C21H18FNO5S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(25)26)23-30(27,28)18-10-9-17(29-18)13-7-8-15(22)16(24)11-13/h2-11,23-24H,12H2,1H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyQKPORNYSNZVZBJ-NHCUHLMSSA-N
XLogP3.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.72
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-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692748) is trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(F)c(O)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is QKPORNYSNZVZBJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18FNO5S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(25)26)23-30(27,28)18-10-9-17(29-18)13-7-8-15(22)16(24)11-13/h2-11,23-24H,12H2,1H3,(H,25,26)/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 3.72, 6 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-(4-fluoro-3-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).