2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid

C10H15NO4S2 — CID 115427424

IUPAC2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)C(=O)O)s1
InChIInChI=1S/C10H15NO4S2/c1-7-4-5-8(16-7)17(14,15)11-6-10(2,3)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13)
InChIKeyBMAKHSHLDJDQGL-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.45
Rot. Bonds5

About 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid

2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid (PubChem CID 115427424) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
PubChem CID115427424
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)C(=O)O)s1
InChIInChI=1S/C10H15NO4S2/c1-7-4-5-8(16-7)17(14,15)11-6-10(2,3)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13)
InChIKeyBMAKHSHLDJDQGL-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
CID 65221421
N-ethyl-5-methylthiophene-2-sulfonamide
CID 43212959
N-(5-chloro-2,2-dimethylpentyl)-5-methylthiophene-2-sulfonamide
CID 106146122
2-methyl-4-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 80540211
3-[(2,4-dimethylphenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427434
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 47139078
N-[(2-hydroxyphenyl)methyl]-5-methylthiophene-2-sulfonamide
CID 113317180
N-(2-aminobutyl)-5-methylthiophene-2-sulfonamide
CID 63733262
N-(2,6-difluorophenyl)-2-[(5-methylthiophen-2-yl)sulfonylamino]acetamide
CID 113002331
N-cyclopentyl-2-[(5-methylthiophen-2-yl)sulfonylamino]acetamide
CID 112990935
N-(2-hydroxy-2-phenylethyl)-5-methylthiophene-2-sulfonamide
CID 43502482
5-methyl-N-[2-methyl-2-(2-methyl-1H-indol-3-yl)propyl]thiophene-2-sulfonamide
CID 113085743

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid (CID 115427424) is 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NCC(C)(C)C(=O)O)s1.
What is the InChIKey of 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
The InChIKey is BMAKHSHLDJDQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-7-4-5-8(16-7)17(14,15)11-6-10(2,3)9(12)13/h4-5,11H,6H2,1-3H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid has a molecular weight of 277.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 115427424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).