2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid

C12H21N3O4S — CID 79268547

IUPAC2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H21N3O4S/c1-8-11(9(2)14(6)13-8)20(18,19)15(7-10(16)17)12(3,4)5/h7H2,1-6H3,(H,16,17)
InChIKeyGTZMCLBYIUXOKK-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.91
Rot. Bonds4

About 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid

2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid (PubChem CID 79268547) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid
PubChem CID79268547
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H21N3O4S/c1-8-11(9(2)14(6)13-8)20(18,19)15(7-10(16)17)12(3,4)5/h7H2,1-6H3,(H,16,17)
InChIKeyGTZMCLBYIUXOKK-UHFFFAOYSA-N
XLogP0.91
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetic acid
CID 126459099
N,N-diethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19682136
2,2-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylpropanamide
CID 47270153
2-[tert-butyl-(2,4,6-trichlorophenyl)sulfonylamino]acetic acid
CID 79262274
2-[tert-butyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79266236
N-tert-butyl-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
CID 50760200
2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid
CID 79373019
2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79268846
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43468132
2-[[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 43387800
7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid
CID 43241419
N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid (CID 79268547) is 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid is Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid?
The InChIKey is GTZMCLBYIUXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-8-11(9(2)14(6)13-8)20(18,19)15(7-10(16)17)12(3,4)5/h7H2,1-6H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid?
2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 79268547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).