2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid

C24H20ClNO7S — CID 59692429

IUPAC2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)COc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C24H20ClNO7S/c25-18-8-4-15(5-9-18)16-6-10-20(11-7-16)34(31,32)26-24(23(29)30)13-21(24)17-2-1-3-19(12-17)33-14-22(27)28/h1-12,21,26H,13-14H2,(H,27,28)(H,29,30)
InChIKeyPQHRRQXBMHJLPJ-UHFFFAOYSA-N
MW501.94 g/mol
LogP3.76
Rot. Bonds9

About 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid

2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692429) has the molecular formula C24H20ClNO7S and a molecular weight of 501.94 g/mol. Its IUPAC name is 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692429
Molecular FormulaC24H20ClNO7S
Molecular Weight501.94 g/mol
Exact Mass501.06
IUPAC Name2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)COc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C24H20ClNO7S/c25-18-8-4-15(5-9-18)16-6-10-20(11-7-16)34(31,32)26-24(23(29)30)13-21(24)17-2-1-3-19(12-17)33-14-22(27)28/h1-12,21,26H,13-14H2,(H,27,28)(H,29,30)
InChIKeyPQHRRQXBMHJLPJ-UHFFFAOYSA-N
XLogP3.76
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692429) is 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)COc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is PQHRRQXBMHJLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO7S/c25-18-8-4-15(5-9-18)16-6-10-20(11-7-16)34(31,32)26-24(23(29)30)13-21(24)17-2-1-3-19(12-17)33-14-22(27)28/h1-12,21,26H,13-14H2,(H,27,28)(H,29,30).
What are the key properties of 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 501.94 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethoxy)phenyl]-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).