3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid

C18H15NO4S2 — CID 503523

IUPAC3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIInChI=1S/C18H15NO4S2/c1-12-7-9-14(10-8-12)25(22,23)19-15-11-16(24-17(15)18(20)21)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,20,21)
InChIKeyNJYCOGNPAOHBPY-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.22
Rot. Bonds5

About 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid

3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503523) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503523
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIInChI=1S/C18H15NO4S2/c1-12-7-9-14(10-8-12)25(22,23)19-15-11-16(24-17(15)18(20)21)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,20,21)
InChIKeyNJYCOGNPAOHBPY-UHFFFAOYSA-N
XLogP4.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (CID 503523) is 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is NJYCOGNPAOHBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c1-12-7-9-14(10-8-12)25(22,23)19-15-11-16(24-17(15)18(20)21)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,20,21).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 373.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).