1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid

C26H25ClN2O6S — CID 59294294

IUPAC1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)CC(=O)Oc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C26H25ClN2O6S/c1-29(2)16-24(30)35-21-5-3-4-19(14-21)23-15-26(23,25(31)32)28-36(33,34)22-12-8-18(9-13-22)17-6-10-20(27)11-7-17/h3-14,23,28H,15-16H2,1-2H3,(H,31,32)
InChIKeyMVACEBBFUVAYBE-UHFFFAOYSA-N
MW529.01 g/mol
LogP3.76
Rot. Bonds9

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

1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid (PubChem CID 59294294) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid
PubChem CID59294294
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)CC(=O)Oc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1
InChIInChI=1S/C26H25ClN2O6S/c1-29(2)16-24(30)35-21-5-3-4-19(14-21)23-15-26(23,25(31)32)28-36(33,34)22-12-8-18(9-13-22)17-6-10-20(27)11-7-17/h3-14,23,28H,15-16H2,1-2H3,(H,31,32)
InChIKeyMVACEBBFUVAYBE-UHFFFAOYSA-N
XLogP3.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid (CID 59294294) is 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid is CN(C)CC(=O)Oc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MVACEBBFUVAYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S/c1-29(2)16-24(30)35-21-5-3-4-19(14-21)23-15-26(23,25(31)32)28-36(33,34)22-12-8-18(9-13-22)17-6-10-20(27)11-7-17/h3-14,23,28H,15-16H2,1-2H3,(H,31,32).
What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid?
1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 529.01 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-[2-(dimethylamino)acetyl]oxyphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59294294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).