(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

C24H22ClFN2O7S — CID 66918750

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2Cl)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C24H22ClFN2O7S/c1-34-20-9-16(10-24(20,22(30)31)19-11-23(19,12-27)21(28)29)36(32,33)18-7-6-15(8-17(18)25)35-14-4-2-13(26)3-5-14/h2-8,16,19-20H,9-11H2,1H3,(H2,28,29)(H,30,31)/t16-,19?,20+,23?,24+/m0/s1
InChIKeyUCEWRYHAZYMLOG-VAOQCDGPSA-N
MW536.97 g/mol
LogP3.31
Rot. Bonds8

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 66918750) has the molecular formula C24H22ClFN2O7S and a molecular weight of 536.97 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
PubChem CID66918750
Molecular FormulaC24H22ClFN2O7S
Molecular Weight536.97 g/mol
Exact Mass536.08
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2Cl)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C24H22ClFN2O7S/c1-34-20-9-16(10-24(20,22(30)31)19-11-23(19,12-27)21(28)29)36(32,33)18-7-6-15(8-17(18)25)35-14-4-2-13(26)3-5-14/h2-8,16,19-20H,9-11H2,1H3,(H2,28,29)(H,30,31)/t16-,19?,20+,23?,24+/m0/s1
InChIKeyUCEWRYHAZYMLOG-VAOQCDGPSA-N
XLogP3.31
TPSA156.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.97
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 66918750) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2Cl)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is UCEWRYHAZYMLOG-VAOQCDGPSA-N. The full InChI is InChI=1S/C24H22ClFN2O7S/c1-34-20-9-16(10-24(20,22(30)31)19-11-23(19,12-27)21(28)29)36(32,33)18-7-6-15(8-17(18)25)35-14-4-2-13(26)3-5-14/h2-8,16,19-20H,9-11H2,1H3,(H2,28,29)(H,30,31)/t16-,19?,20+,23?,24+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 536.97 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).