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

C21H17F2NO4S2 — CID 59692933

IUPACtrans-(1S,2R)-1-[[5-(3,4-difluorophenyl)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(F)c2)s1)C(=O)O
InChIInChI=1S/C21H17F2NO4S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(25)26)24-30(27,28)18-10-9-17(29-18)13-7-8-15(22)16(23)11-13/h2-11,24H,12H2,1H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyYETSDRVQKNKKLO-NHCUHLMSSA-N
MW449.50 g/mol
LogP4.16
Rot. Bonds6

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

trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692933) has the molecular formula C21H17F2NO4S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59692933
Molecular FormulaC21H17F2NO4S2
Molecular Weight449.50 g/mol
Exact Mass449.06
IUPAC Nametrans-(1S,2R)-1-[[5-(3,4-difluorophenyl)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(F)c2)s1)C(=O)O
InChIInChI=1S/C21H17F2NO4S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(25)26)24-30(27,28)18-10-9-17(29-18)13-7-8-15(22)16(23)11-13/h2-11,24H,12H2,1H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyYETSDRVQKNKKLO-NHCUHLMSSA-N
XLogP4.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid (CID 59692933) is trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)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(F)c2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is YETSDRVQKNKKLO-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H17F2NO4S2/c1-20(14-5-3-2-4-6-14)12-21(20,19(25)26)24-30(27,28)18-10-9-17(29-18)13-7-8-15(22)16(23)11-13/h2-11,24H,12H2,1H3,(H,25,26)/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).