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

C21H18ClNO5S2 — CID 59692332

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C21H18ClNO5S2/c1-28-16-4-2-3-14(11-16)17-12-21(17,20(24)25)23-30(26,27)19-10-9-18(29-19)13-5-7-15(22)8-6-13/h2-11,17,23H,12H2,1H3,(H,24,25)
InChIKeyVYKQNJPCJDOQPU-UHFFFAOYSA-N
MW463.96 g/mol
LogP4.37
Rot. Bonds7

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 59692332) has the molecular formula C21H18ClNO5S2 and a molecular weight of 463.96 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID59692332
Molecular FormulaC21H18ClNO5S2
Molecular Weight463.96 g/mol
Exact Mass463.03
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C21H18ClNO5S2/c1-28-16-4-2-3-14(11-16)17-12-21(17,20(24)25)23-30(26,27)19-10-9-18(29-19)13-5-7-15(22)8-6-13/h2-11,17,23H,12H2,1H3,(H,24,25)
InChIKeyVYKQNJPCJDOQPU-UHFFFAOYSA-N
XLogP4.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid (CID 59692332) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid is 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-methoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is VYKQNJPCJDOQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S2/c1-28-16-4-2-3-14(11-16)17-12-21(17,20(24)25)23-30(26,27)19-10-9-18(29-19)13-5-7-15(22)8-6-13/h2-11,17,23H,12H2,1H3,(H,24,25).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 463.96 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-methoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).