3-(benzylsulfonylamino)thiophene-2-carboxylic acid

C12H11NO4S2 — CID 16777917

IUPAC3-(benzylsulfonylamino)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H11NO4S2/c14-12(15)11-10(6-7-18-11)13-19(16,17)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
InChIKeySZYXRWOCOJVDNI-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.39
Rot. Bonds5

About 3-(benzylsulfonylamino)thiophene-2-carboxylic acid

3-(benzylsulfonylamino)thiophene-2-carboxylic acid (PubChem CID 16777917) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzylsulfonylamino)thiophene-2-carboxylic acid
PubChem CID16777917
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name3-(benzylsulfonylamino)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H11NO4S2/c14-12(15)11-10(6-7-18-11)13-19(16,17)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
InChIKeySZYXRWOCOJVDNI-UHFFFAOYSA-N
XLogP2.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-(benzylsulfonylamino)thiophene-2-carboxylic acid (CID 16777917) is 3-(benzylsulfonylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(benzylsulfonylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(benzylsulfonylamino)thiophene-2-carboxylic acid is O=C(O)c1sccc1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-(benzylsulfonylamino)thiophene-2-carboxylic acid?
The InChIKey is SZYXRWOCOJVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c14-12(15)11-10(6-7-18-11)13-19(16,17)8-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15).
What are the key properties of 3-(benzylsulfonylamino)thiophene-2-carboxylic acid?
3-(benzylsulfonylamino)thiophene-2-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 16777917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).