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

C25H19ClF3NO6S — CID 11215026

IUPAC1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)CN(C1(C(=O)O)CC1c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClF3NO6S/c26-17-9-5-15(6-10-17)16-7-11-18(12-8-16)37(35,36)30(14-22(31)32)24(23(33)34)13-21(24)19-3-1-2-4-20(19)25(27,28)29/h1-12,21H,13-14H2,(H,31,32)(H,33,34)
InChIKeyAQYYUBIDWSZMJK-UHFFFAOYSA-N
MW553.94 g/mol
LogP5.11
Rot. Bonds8

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

1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11215026) has the molecular formula C25H19ClF3NO6S and a molecular weight of 553.94 g/mol. Its IUPAC name is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID11215026
Molecular FormulaC25H19ClF3NO6S
Molecular Weight553.94 g/mol
Exact Mass553.06
IUPAC Name1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)CN(C1(C(=O)O)CC1c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClF3NO6S/c26-17-9-5-15(6-10-17)16-7-11-18(12-8-16)37(35,36)30(14-22(31)32)24(23(33)34)13-21(24)19-3-1-2-4-20(19)25(27,28)29/h1-12,21H,13-14H2,(H,31,32)(H,33,34)
InChIKeyAQYYUBIDWSZMJK-UHFFFAOYSA-N
XLogP5.11
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.94
LogP ≤ 55.11
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-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 11215026) is 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)CN(C1(C(=O)O)CC1c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AQYYUBIDWSZMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO6S/c26-17-9-5-15(6-10-17)16-7-11-18(12-8-16)37(35,36)30(14-22(31)32)24(23(33)34)13-21(24)19-3-1-2-4-20(19)25(27,28)29/h1-12,21H,13-14H2,(H,31,32)(H,33,34).
What are the key properties of 1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 553.94 g/mol, XLogP of 5.11, 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-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11215026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).