3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid

C20H19NO5S2 — CID 25183652

IUPAC3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid
SMILESCCCOc1ccccc1-c1cccc(S(=O)(=O)Nc2ccsc2C(=O)O)c1
InChIInChI=1S/C20H19NO5S2/c1-2-11-26-18-9-4-3-8-16(18)14-6-5-7-15(13-14)28(24,25)21-17-10-12-27-19(17)20(22)23/h3-10,12-13,21H,2,11H2,1H3,(H,22,23)
InChIKeyIRMXOYNCCHOKSG-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.70
Rot. Bonds8

About 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid

3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 25183652) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid
PubChem CID25183652
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid
SMILESCCCOc1ccccc1-c1cccc(S(=O)(=O)Nc2ccsc2C(=O)O)c1
InChIInChI=1S/C20H19NO5S2/c1-2-11-26-18-9-4-3-8-16(18)14-6-5-7-15(13-14)28(24,25)21-17-10-12-27-19(17)20(22)23/h3-10,12-13,21H,2,11H2,1H3,(H,22,23)
InChIKeyIRMXOYNCCHOKSG-UHFFFAOYSA-N
XLogP4.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[3-(2-ethylphenyl)phenyl]sulfonylamino]thiophene-2-carboxylate
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3-(pyridin-3-ylsulfonylamino)thiophene-2-carboxylic acid
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3-(benzenesulfonamido)thiophene-2-carboxylic acid;4,6-dimethylpyridin-2-amine
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5-(2-propoxyphenyl)pyridine-2-carboxylic acid
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4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid (CID 25183652) is 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid is CCCOc1ccccc1-c1cccc(S(=O)(=O)Nc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is IRMXOYNCCHOKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-2-11-26-18-9-4-3-8-16(18)14-6-5-7-15(13-14)28(24,25)21-17-10-12-27-19(17)20(22)23/h3-10,12-13,21H,2,11H2,1H3,(H,22,23).
What are the key properties of 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid?
3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-propoxyphenyl)phenyl]sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25183652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).