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

C21H16F3NO5S2 — CID 67524099

IUPACtrans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H16F3NO5S2/c22-21(23,24)30-15-8-6-14(7-9-15)17-10-11-18(31-17)32(28,29)25-20(19(26)27)12-16(20)13-4-2-1-3-5-13/h1-11,16,25H,12H2,(H,26,27)/t16-,20+/m0/s1
InChIKeyRNLXWPBSWIEOEF-OXJNMPFZSA-N
MW483.49 g/mol
LogP4.60
Rot. Bonds7

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

trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67524099) has the molecular formula C21H16F3NO5S2 and a molecular weight of 483.49 g/mol. Its IUPAC name is trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID67524099
Molecular FormulaC21H16F3NO5S2
Molecular Weight483.49 g/mol
Exact Mass483.04
IUPAC Nametrans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H16F3NO5S2/c22-21(23,24)30-15-8-6-14(7-9-15)17-10-11-18(31-17)32(28,29)25-20(19(26)27)12-16(20)13-4-2-1-3-5-13/h1-11,16,25H,12H2,(H,26,27)/t16-,20+/m0/s1
InChIKeyRNLXWPBSWIEOEF-OXJNMPFZSA-N
XLogP4.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67524099) is trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is RNLXWPBSWIEOEF-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H16F3NO5S2/c22-21(23,24)30-15-8-6-14(7-9-15)17-10-11-18(31-17)32(28,29)25-20(19(26)27)12-16(20)13-4-2-1-3-5-13/h1-11,16,25H,12H2,(H,26,27)/t16-,20+/m0/s1.
What are the key properties of trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 483.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-phenyl-1-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).