1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid

C30H24ClNO7S — CID 11284614

IUPAC1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)CN(C1(C(=O)O)CC1c1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H24ClNO7S/c31-22-14-10-20(11-15-22)21-12-16-24(17-13-21)40(37,38)32(19-28(33)34)30(29(35)36)18-26(30)25-8-4-5-9-27(25)39-23-6-2-1-3-7-23/h1-17,26H,18-19H2,(H,33,34)(H,35,36)
InChIKeyVILFAQGRXODSJB-UHFFFAOYSA-N
MW578.04 g/mol
LogP5.89
Rot. Bonds10

About 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid

1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 11284614) has the molecular formula C30H24ClNO7S and a molecular weight of 578.04 g/mol. Its IUPAC name is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID11284614
Molecular FormulaC30H24ClNO7S
Molecular Weight578.04 g/mol
Exact Mass577.10
IUPAC Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)CN(C1(C(=O)O)CC1c1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H24ClNO7S/c31-22-14-10-20(11-15-22)21-12-16-24(17-13-21)40(37,38)32(19-28(33)34)30(29(35)36)18-26(30)25-8-4-5-9-27(25)39-23-6-2-1-3-7-23/h1-17,26H,18-19H2,(H,33,34)(H,35,36)
InChIKeyVILFAQGRXODSJB-UHFFFAOYSA-N
XLogP5.89
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid (CID 11284614) is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid is O=C(O)CN(C1(C(=O)O)CC1c1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is VILFAQGRXODSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO7S/c31-22-14-10-20(11-15-22)21-12-16-24(17-13-21)40(37,38)32(19-28(33)34)30(29(35)36)18-26(30)25-8-4-5-9-27(25)39-23-6-2-1-3-7-23/h1-17,26H,18-19H2,(H,33,34)(H,35,36).
What are the key properties of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid?
1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 578.04 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-phenoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11284614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).