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

C20H19NO5S3 — CID 70870122

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3ccc(S(C)=O)cc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C20H19NO5S3/c1-12-4-9-18(13(2)10-12)29(25,26)21-16-11-17(27-19(16)20(22)23)14-5-7-15(8-6-14)28(3)24/h4-11,21H,1-3H3,(H,22,23)
InChIKeyXXOCEVBDYHXNCX-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.27
Rot. Bonds6

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

3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid (PubChem CID 70870122) has the molecular formula C20H19NO5S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid
PubChem CID70870122
Molecular FormulaC20H19NO5S3
Molecular Weight449.58 g/mol
Exact Mass449.04
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(-c3ccc(S(C)=O)cc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C20H19NO5S3/c1-12-4-9-18(13(2)10-12)29(25,26)21-16-11-17(27-19(16)20(22)23)14-5-7-15(8-6-14)28(3)24/h4-11,21H,1-3H3,(H,22,23)
InChIKeyXXOCEVBDYHXNCX-UHFFFAOYSA-N
XLogP4.27
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxamide
CID 20775712
5-(3-acetamidophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 10296333
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 166178665
3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid
CID 96540238
[3-[(2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800521
N-(2-bromo-5-methylphenyl)-2,4-dimethylbenzenesulfonamide
CID 82757244
[5-(3-methylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
CID 68798644
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid
CID 22496220
[3-[(2-methoxy-4-methylphenyl)sulfonylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68798684
[5-(4-methoxyphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
CID 68799415
3-[(4-cyano-2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 106996494

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid (CID 70870122) is 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(S(C)=O)cc3)sc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid?
The InChIKey is XXOCEVBDYHXNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S3/c1-12-4-9-18(13(2)10-12)29(25,26)21-16-11-17(27-19(16)20(22)23)14-5-7-15(8-6-14)28(3)24/h4-11,21H,1-3H3,(H,22,23).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid has a molecular weight of 449.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-5-(4-methylsulfinylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 70870122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).