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

C21H17ClFNO4S2 — CID 70897992

IUPACtrans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2F)s1)C(=O)O
InChIInChI=1S/C21H17ClFNO4S2/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-30(27,28)18-10-9-17(29-18)15-8-7-14(22)11-16(15)23/h2-12,19,24H,1H3,(H,25,26)/t12?,19-,21+/m1/s1
InChIKeyLNIKOKGOTQNJGB-XIBPQTQZSA-N
MW465.96 g/mol
LogP4.74
Rot. Bonds6

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

trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 70897992) has the molecular formula C21H17ClFNO4S2 and a molecular weight of 465.96 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID70897992
Molecular FormulaC21H17ClFNO4S2
Molecular Weight465.96 g/mol
Exact Mass465.03
IUPAC Nametrans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2F)s1)C(=O)O
InChIInChI=1S/C21H17ClFNO4S2/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-30(27,28)18-10-9-17(29-18)15-8-7-14(22)11-16(15)23/h2-12,19,24H,1H3,(H,25,26)/t12?,19-,21+/m1/s1
InChIKeyLNIKOKGOTQNJGB-XIBPQTQZSA-N
XLogP4.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 70897992) is trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2F)s1)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is LNIKOKGOTQNJGB-XIBPQTQZSA-N. The full InChI is InChI=1S/C21H17ClFNO4S2/c1-12-19(13-5-3-2-4-6-13)21(12,20(25)26)24-30(27,28)18-10-9-17(29-18)15-8-7-14(22)11-16(15)23/h2-12,19,24H,1H3,(H,25,26)/t12?,19-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 465.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70897992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).