2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid

C13H13NO4S2 — CID 63653863

IUPAC2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)O)c2)s1
InChIInChI=1S/C13H13NO4S2/c1-8-3-5-10(7-11(8)13(15)16)14-20(17,18)12-6-4-9(2)19-12/h3-7,14H,1-2H3,(H,15,16)
InChIKeyHKFWPYLZSURGBI-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid

2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid (PubChem CID 63653863) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid
PubChem CID63653863
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)O)c2)s1
InChIInChI=1S/C13H13NO4S2/c1-8-3-5-10(7-11(8)13(15)16)14-20(17,18)12-6-4-9(2)19-12/h3-7,14H,1-2H3,(H,15,16)
InChIKeyHKFWPYLZSURGBI-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid (CID 63653863) is 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)O)c2)s1.
What is the InChIKey of 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid?
The InChIKey is HKFWPYLZSURGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-8-3-5-10(7-11(8)13(15)16)14-20(17,18)12-6-4-9(2)19-12/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid?
2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 63653863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).