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

C20H16FNO4S2 — CID 67525235

IUPACtrans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H16FNO4S2/c21-15-8-6-14(7-9-15)17-10-11-18(27-17)28(25,26)22-20(19(23)24)12-16(20)13-4-2-1-3-5-13/h1-11,16,22H,12H2,(H,23,24)/t16-,20+/m0/s1
InChIKeyIQBXPCYVSAGWSI-OXJNMPFZSA-N
MW417.48 g/mol
LogP3.84
Rot. Bonds6

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

trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 67525235) has the molecular formula C20H16FNO4S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID67525235
Molecular FormulaC20H16FNO4S2
Molecular Weight417.48 g/mol
Exact Mass417.05
IUPAC Nametrans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H16FNO4S2/c21-15-8-6-14(7-9-15)17-10-11-18(27-17)28(25,26)22-20(19(23)24)12-16(20)13-4-2-1-3-5-13/h1-11,16,22H,12H2,(H,23,24)/t16-,20+/m0/s1
InChIKeyIQBXPCYVSAGWSI-OXJNMPFZSA-N
XLogP3.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 67525235) is trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is IQBXPCYVSAGWSI-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H16FNO4S2/c21-15-8-6-14(7-9-15)17-10-11-18(27-17)28(25,26)22-20(19(23)24)12-16(20)13-4-2-1-3-5-13/h1-11,16,22H,12H2,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 417.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[5-(4-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).