methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate

C12H21N3O4S — CID 43408373

IUPACmethyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1c(C)nn(C)c1C)C(C)C
InChIInChI=1S/C12H21N3O4S/c1-7(2)10(12(16)19-6)14-20(17,18)11-8(3)13-15(5)9(11)4/h7,10,14H,1-6H3
InChIKeyPMAHCKKSSJIZLZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.51
Rot. Bonds5

About methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate

methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate (PubChem CID 43408373) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
PubChem CID43408373
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Namemethyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1c(C)nn(C)c1C)C(C)C
InChIInChI=1S/C12H21N3O4S/c1-7(2)10(12(16)19-6)14-20(17,18)11-8(3)13-15(5)9(11)4/h7,10,14H,1-6H3
InChIKeyPMAHCKKSSJIZLZ-UHFFFAOYSA-N
XLogP0.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-hydroxy-3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanimidamide
CID 77038805
3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]pentanamide
CID 78820356
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43468132
N,N-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide
CID 47372336
2-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]acetic acid
CID 119171432
methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 103171117
N-(1-bromo-3-methoxypropan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 114155453
2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanethioamide
CID 55030672
2-methyl-3-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoylamino]propanoic acid
CID 119237110
methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 114172524
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanamide;hydrochloride
CID 119606795
3-[propan-2-yl-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoyl]amino]propanoic acid
CID 119207278

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate (CID 43408373) is methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1c(C)nn(C)c1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate?
The InChIKey is PMAHCKKSSJIZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-7(2)10(12(16)19-6)14-20(17,18)11-8(3)13-15(5)9(11)4/h7,10,14H,1-6H3.
What are the key properties of methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate?
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate has a molecular weight of 303.38 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate is sourced from PubChem (CID 43408373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).