methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate

C10H17N3O4S — CID 43624162

IUPACmethyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cnn(C)c1)C(C)C
InChIInChI=1S/C10H17N3O4S/c1-7(2)9(10(14)17-4)12-18(15,16)8-5-11-13(3)6-8/h5-7,9,12H,1-4H3
InChIKeyVZEMIXKTSSCEDQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.10
Rot. Bonds5

About methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate

methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate (PubChem CID 43624162) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate
PubChem CID43624162
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Namemethyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cnn(C)c1)C(C)C
InChIInChI=1S/C10H17N3O4S/c1-7(2)9(10(14)17-4)12-18(15,16)8-5-11-13(3)6-8/h5-7,9,12H,1-4H3
InChIKeyVZEMIXKTSSCEDQ-UHFFFAOYSA-N
XLogP-0.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]propanoate
CID 95975757
methyl 2-[[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]sulfonyl-propylamino]acetate
CID 97098691
4-Methyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
CID 120393622
(2S)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]propanoic acid
CID 120394593
(2S,3S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
CID 120394672
(2S)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]butanoic acid
CID 120394761
(2S)-4-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
CID 120394886
(2R)-3-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]butanoic acid
CID 120394979
(2R)-4-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]pentanoic acid
CID 120395070
(2R)-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylamino]propanoic acid
CID 120395550
2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]sulfonylamino]-4-methylpentanoic acid
CID 120404025
(2S)-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonylamino]propanoic acid
CID 120404040

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate (CID 43624162) is methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1cnn(C)c1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate?
The InChIKey is VZEMIXKTSSCEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-7(2)9(10(14)17-4)12-18(15,16)8-5-11-13(3)6-8/h5-7,9,12H,1-4H3.
What are the key properties of methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate?
methyl 3-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoate has a molecular weight of 275.33 g/mol, XLogP of -0.10, 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-methylpyrazol-4-yl)sulfonylamino]butanoate is sourced from PubChem (CID 43624162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).