(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid

C18H17ClFNO5S — CID 68793203

IUPAC(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1COc1cccnc1
InChIInChI=1S/C18H17ClFNO5S/c19-16-7-12(20)3-4-17(16)27(24,25)14-6-11(15(8-14)18(22)23)10-26-13-2-1-5-21-9-13/h1-5,7,9,11,14-15H,6,8,10H2,(H,22,23)/t11-,14-,15+/m0/s1
InChIKeyZPKMIFJLWLARQP-TUKIKUTGSA-N
MW413.85 g/mol
LogP3.21
Rot. Bonds6

About (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid

(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid (PubChem CID 68793203) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid
PubChem CID68793203
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1COc1cccnc1
InChIInChI=1S/C18H17ClFNO5S/c19-16-7-12(20)3-4-17(16)27(24,25)14-6-11(15(8-14)18(22)23)10-26-13-2-1-5-21-9-13/h1-5,7,9,11,14-15H,6,8,10H2,(H,22,23)/t11-,14-,15+/m0/s1
InChIKeyZPKMIFJLWLARQP-TUKIKUTGSA-N
XLogP3.21
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid (CID 68793203) is (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1COc1cccnc1.
What is the InChIKey of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid?
The InChIKey is ZPKMIFJLWLARQP-TUKIKUTGSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c19-16-7-12(20)3-4-17(16)27(24,25)14-6-11(15(8-14)18(22)23)10-26-13-2-1-5-21-9-13/h1-5,7,9,11,14-15H,6,8,10H2,(H,22,23)/t11-,14-,15+/m0/s1.
What are the key properties of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid?
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid has a molecular weight of 413.85 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68793203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).