(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

C24H21Cl2FN2O6S — CID 66918598

IUPAC(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H21Cl2FN2O6S/c25-15-6-5-13(7-17(15)27)11-35-20-8-14(36(33,34)18-4-2-1-3-16(18)26)9-24(20,22(31)32)19-10-23(19,12-28)21(29)30/h1-7,14,19-20H,8-11H2,(H2,29,30)(H,31,32)/t14-,19?,20+,23?,24+/m1/s1
InChIKeyHMMRDZAOTRRVIV-FDJLPQALSA-N
MW555.41 g/mol
LogP3.74
Rot. Bonds8

About (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918598) has the molecular formula C24H21Cl2FN2O6S and a molecular weight of 555.41 g/mol. Its IUPAC name is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918598
Molecular FormulaC24H21Cl2FN2O6S
Molecular Weight555.41 g/mol
Exact Mass554.05
IUPAC Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H21Cl2FN2O6S/c25-15-6-5-13(7-17(15)27)11-35-20-8-14(36(33,34)18-4-2-1-3-16(18)26)9-24(20,22(31)32)19-10-23(19,12-28)21(29)30/h1-7,14,19-20H,8-11H2,(H2,29,30)(H,31,32)/t14-,19?,20+,23?,24+/m1/s1
InChIKeyHMMRDZAOTRRVIV-FDJLPQALSA-N
XLogP3.74
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 66918598) is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is N#CC1(C(N)=O)CC1[C@@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1OCc1ccc(Cl)c(F)c1.
What is the InChIKey of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is HMMRDZAOTRRVIV-FDJLPQALSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O6S/c25-15-6-5-13(7-17(15)27)11-35-20-8-14(36(33,34)18-4-2-1-3-16(18)26)9-24(20,22(31)32)19-10-23(19,12-28)21(29)30/h1-7,14,19-20H,8-11H2,(H2,29,30)(H,31,32)/t14-,19?,20+,23?,24+/m1/s1.
What are the key properties of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 555.41 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).