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

C22H17FN2O4S2 — CID 59692308

IUPACtrans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)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(C#N)c2)s1)C(=O)O
InChIInChI=1S/C22H17FN2O4S2/c1-21(16-5-3-2-4-6-16)13-22(21,20(26)27)25-31(28,29)19-10-9-18(30-19)14-7-8-17(23)15(11-14)12-24/h2-11,25H,13H2,1H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyWLZKECUFLFKXOT-FGZHOGPDSA-N
MW456.52 g/mol
LogP3.89
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692308) has the molecular formula C22H17FN2O4S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692308
Molecular FormulaC22H17FN2O4S2
Molecular Weight456.52 g/mol
Exact Mass456.06
IUPAC Nametrans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)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(C#N)c2)s1)C(=O)O
InChIInChI=1S/C22H17FN2O4S2/c1-21(16-5-3-2-4-6-16)13-22(21,20(26)27)25-31(28,29)19-10-9-18(30-19)14-7-8-17(23)15(11-14)12-24/h2-11,25H,13H2,1H3,(H,26,27)/t21-,22-/m1/s1
InChIKeyWLZKECUFLFKXOT-FGZHOGPDSA-N
XLogP3.89
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-2-phenylcyclopropanecarboxylic acid
CID 46882678
2-Phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11488162
1-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11774399
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692264
trans-(1S,2R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692267
(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692371
(1S,2R)-2-methyl-2-phenyl-1-[[5-[(E)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692372
trans-(1S,2R)-1-[[5-(4-chloro-3-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692436
(1S,2R)-1-[[5-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692617
trans-(1S,2R)-1-[[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692623
cis-(1S,3S)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692624
cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692782

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692308) is trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)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(C#N)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is WLZKECUFLFKXOT-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H17FN2O4S2/c1-21(16-5-3-2-4-6-16)13-22(21,20(26)27)25-31(28,29)19-10-9-18(30-19)14-7-8-17(23)15(11-14)12-24/h2-11,25H,13H2,1H3,(H,26,27)/t21-,22-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 3.89, 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-cyano-4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).