4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid

C14H15NO4S2 — CID 112726216

IUPAC4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCc1sccc1C
InChIInChI=1S/C14H15NO4S2/c1-9-5-6-20-12(9)8-15-21(18,19)13-7-11(14(16)17)4-3-10(13)2/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyPYNMNOGNVDTGEC-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.54
Rot. Bonds5

About 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid

4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 112726216) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
PubChem CID112726216
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCc1sccc1C
InChIInChI=1S/C14H15NO4S2/c1-9-5-6-20-12(9)8-15-21(18,19)13-7-11(14(16)17)4-3-10(13)2/h3-7,15H,8H2,1-2H3,(H,16,17)
InChIKeyPYNMNOGNVDTGEC-UHFFFAOYSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 2811533
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid (CID 112726216) is 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCc1sccc1C.
What is the InChIKey of 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is PYNMNOGNVDTGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-9-5-6-20-12(9)8-15-21(18,19)13-7-11(14(16)17)4-3-10(13)2/h3-7,15H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid?
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 112726216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).