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

C19H17NO4S2 — CID 503526

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C19H17NO4S2/c1-12-8-9-17(13(2)10-12)26(23,24)20-15-11-16(25-18(15)19(21)22)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,21,22)
InChIKeyRDJAWWYVMFGZHT-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.53
Rot. Bonds5

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

3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503526) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503526
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C19H17NO4S2/c1-12-8-9-17(13(2)10-12)26(23,24)20-15-11-16(25-18(15)19(21)22)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,21,22)
InChIKeyRDJAWWYVMFGZHT-UHFFFAOYSA-N
XLogP4.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Cyanophenyl)-3-{[(2-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
CID 9543494
5-(4-Fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid
CID 9543495
5'-Acetyl-4-{[(2,4-dimethylphenyl)sulfonyl]amino}-2,2'-bithiophene-5-carboxylic acid
CID 9543496
4-(Dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
CID 46890069
3-(4-Chloro-2-methyl-benzenesulfonylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 503525
5-(4-Acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 506524
3-[(3-Methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 56929810
3-[[(2,4-Dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 59481621
3-(4-Chloro-2,5-dimethyl-benzenesulfonylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 503517
5-Phenyl-3-(toluene-2-sulfonylamino)-thiophene-2-carboxylic acid
CID 503521
5-Phenyl-3-(toluene-3-sulfonylamino)-thiophene-2-carboxylic acid
CID 503522
5-Phenyl-3-(toluene-4-sulfonylamino)-thiophene-2-carboxylic acid
CID 503523

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (CID 503526) is 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is RDJAWWYVMFGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-12-8-9-17(13(2)10-12)26(23,24)20-15-11-16(25-18(15)19(21)22)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,21,22).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).