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

C25H22ClNO6S — CID 11214191

IUPAC1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cccc(C2CC2(C(=O)O)N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C25H22ClNO6S/c1-16-3-2-4-19(13-16)22-14-25(22,24(30)31)27(15-23(28)29)34(32,33)21-11-7-18(8-12-21)17-5-9-20(26)10-6-17/h2-13,22H,14-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyDNBXZFQKTQVZRA-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.40
Rot. Bonds8

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

1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 11214191) has the molecular formula C25H22ClNO6S and a molecular weight of 499.97 g/mol. Its IUPAC name is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID11214191
Molecular FormulaC25H22ClNO6S
Molecular Weight499.97 g/mol
Exact Mass499.09
IUPAC Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCc1cccc(C2CC2(C(=O)O)N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C25H22ClNO6S/c1-16-3-2-4-19(13-16)22-14-25(22,24(30)31)27(15-23(28)29)34(32,33)21-11-7-18(8-12-21)17-5-9-20(26)10-6-17/h2-13,22H,14-15H2,1H3,(H,28,29)(H,30,31)
InChIKeyDNBXZFQKTQVZRA-UHFFFAOYSA-N
XLogP4.40
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid (CID 11214191) is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid is Cc1cccc(C2CC2(C(=O)O)N(CC(=O)O)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is DNBXZFQKTQVZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6S/c1-16-3-2-4-19(13-16)22-14-25(22,24(30)31)27(15-23(28)29)34(32,33)21-11-7-18(8-12-21)17-5-9-20(26)10-6-17/h2-13,22H,14-15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid?
1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 499.97 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11214191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).