1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid

C24H24ClNO6S2 — CID 11398303

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(O)COc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C24H24ClNO6S2/c1-23(2,29)14-32-18-5-3-4-16(12-18)19-13-24(19,22(27)28)26-34(30,31)21-11-10-20(33-21)15-6-8-17(25)9-7-15/h3-12,19,26,29H,13-14H2,1-2H3,(H,27,28)
InChIKeyKHMCUCHQXXSOTL-UHFFFAOYSA-N
MW522.04 g/mol
LogP4.51
Rot. Bonds9

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11398303) has the molecular formula C24H24ClNO6S2 and a molecular weight of 522.04 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID11398303
Molecular FormulaC24H24ClNO6S2
Molecular Weight522.04 g/mol
Exact Mass521.07
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(O)COc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C24H24ClNO6S2/c1-23(2,29)14-32-18-5-3-4-16(12-18)19-13-24(19,22(27)28)26-34(30,31)21-11-10-20(33-21)15-6-8-17(25)9-7-15/h3-12,19,26,29H,13-14H2,1-2H3,(H,27,28)
InChIKeyKHMCUCHQXXSOTL-UHFFFAOYSA-N
XLogP4.51
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid (CID 11398303) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid is CC(C)(O)COc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KHMCUCHQXXSOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6S2/c1-23(2,29)14-32-18-5-3-4-16(12-18)19-13-24(19,22(27)28)26-34(30,31)21-11-10-20(33-21)15-6-8-17(25)9-7-15/h3-12,19,26,29H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 522.04 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11398303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).