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

C19H17NO6S3 — CID 506525

IUPAC3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C(=O)O
InChIInChI=1S/C19H17NO6S3/c1-12-5-3-4-6-17(12)29(25,26)20-15-11-16(27-18(15)19(21)22)13-7-9-14(10-8-13)28(2,23)24/h3-11,20H,1-2H3,(H,21,22)
InChIKeyDQDZZXKMHJAUQM-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.63
Rot. Bonds6

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

3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid (PubChem CID 506525) has the molecular formula C19H17NO6S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid
PubChem CID506525
Molecular FormulaC19H17NO6S3
Molecular Weight451.55 g/mol
Exact Mass451.02
IUPAC Name3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C(=O)O
InChIInChI=1S/C19H17NO6S3/c1-12-5-3-4-6-17(12)29(25,26)20-15-11-16(27-18(15)19(21)22)13-7-9-14(10-8-13)28(2,23)24/h3-11,20H,1-2H3,(H,21,22)
InChIKeyDQDZZXKMHJAUQM-UHFFFAOYSA-N
XLogP3.63
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid (CID 506525) is 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid?
The InChIKey is DQDZZXKMHJAUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S3/c1-12-5-3-4-6-17(12)29(25,26)20-15-11-16(27-18(15)19(21)22)13-7-9-14(10-8-13)28(2,23)24/h3-11,20H,1-2H3,(H,21,22).
What are the key properties of 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid?
3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid has a molecular weight of 451.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylamino]-5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 506525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).