trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C22H18F3NO4S2 — CID 59692371

IUPACtrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)C(=O)O
InChIInChI=1S/C22H18F3NO4S2/c1-20(15-5-3-2-4-6-15)13-21(20,19(27)28)26-32(29,30)18-12-11-17(31-18)14-7-9-16(10-8-14)22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyHGZMGHJHBPJQRW-NHCUHLMSSA-N
MW481.52 g/mol
LogP4.90
Rot. Bonds6

About trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692371) has the molecular formula C22H18F3NO4S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692371
Molecular FormulaC22H18F3NO4S2
Molecular Weight481.52 g/mol
Exact Mass481.06
IUPAC Nametrans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)C(=O)O
InChIInChI=1S/C22H18F3NO4S2/c1-20(15-5-3-2-4-6-15)13-21(20,19(27)28)26-32(29,30)18-12-11-17(31-18)14-7-9-16(10-8-14)22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyHGZMGHJHBPJQRW-NHCUHLMSSA-N
XLogP4.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882632
(1S,2R)-1-(5-(3-chlorophenyl)thiophene-2-sulfonamido)-2-phenylcyclopropanecarboxylic acid
CID 46882633
(1S,2R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-2-phenylcyclopropanecarboxylic acid
CID 46882678
(1S,2R,3R)-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-3-phenylcyclopropanecarboxylic acid
CID 46882679
trans-Rac-1-(5-(4-chlorophenyl)thiophene-2-sulfonamido)-2-methyl-3-phenylcyclopropanecarboxylic acid
CID 46882680
trans-(1S,2R)-1-[[5-(2-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 46882634
(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11155777
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
trans-(1S,2R)-1-[[5-(3-fluoro-4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692301

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692371) is trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is HGZMGHJHBPJQRW-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H18F3NO4S2/c1-20(15-5-3-2-4-6-15)13-21(20,19(27)28)26-32(29,30)18-12-11-17(31-18)14-7-9-16(10-8-14)22(23,24)25/h2-12,26H,13H2,1H3,(H,27,28)/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 481.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).