(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid

C18H16Cl2FNO5S — CID 87576864

IUPAC(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1COc1ccc(Cl)nc1
InChIInChI=1S/C18H16Cl2FNO5S/c19-15-6-11(21)1-3-16(15)28(25,26)13-5-10(14(7-13)18(23)24)9-27-12-2-4-17(20)22-8-12/h1-4,6,8,10,13-14H,5,7,9H2,(H,23,24)/t10-,13-,14+/m0/s1
InChIKeyDNOVGYGVEKHQCN-LEWSCRJBSA-N
MW448.30 g/mol
LogP3.86
Rot. Bonds6

About (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid

(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 87576864) has the molecular formula C18H16Cl2FNO5S and a molecular weight of 448.30 g/mol. Its IUPAC name is (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid
PubChem CID87576864
Molecular FormulaC18H16Cl2FNO5S
Molecular Weight448.30 g/mol
Exact Mass447.01
IUPAC Name(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1COc1ccc(Cl)nc1
InChIInChI=1S/C18H16Cl2FNO5S/c19-15-6-11(21)1-3-16(15)28(25,26)13-5-10(14(7-13)18(23)24)9-27-12-2-4-17(20)22-8-12/h1-4,6,8,10,13-14H,5,7,9H2,(H,23,24)/t10-,13-,14+/m0/s1
InChIKeyDNOVGYGVEKHQCN-LEWSCRJBSA-N
XLogP3.86
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid (CID 87576864) is (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1COc1ccc(Cl)nc1.
What is the InChIKey of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is DNOVGYGVEKHQCN-LEWSCRJBSA-N. The full InChI is InChI=1S/C18H16Cl2FNO5S/c19-15-6-11(21)1-3-16(15)28(25,26)13-5-10(14(7-13)18(23)24)9-27-12-2-4-17(20)22-8-12/h1-4,6,8,10,13-14H,5,7,9H2,(H,23,24)/t10-,13-,14+/m0/s1.
What are the key properties of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid?
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 448.30 g/mol, XLogP of 3.86, 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-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87576864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).