methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate

C18H25N3O4S — CID 52519501

IUPACmethyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(Cc1ccccc1)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C18H25N3O4S/c1-13(18(22)25-5)11-21(12-16-9-7-6-8-10-16)26(23,24)17-14(2)19-20(4)15(17)3/h6-10,13H,11-12H2,1-5H3/t13-/m1/s1
InChIKeyDOSZEAAHDMQYGU-CYBMUJFWSA-N
MW379.48 g/mol
LogP2.04
Rot. Bonds7

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

methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate (PubChem CID 52519501) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
PubChem CID52519501
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namemethyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(Cc1ccccc1)S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C18H25N3O4S/c1-13(18(22)25-5)11-21(12-16-9-7-6-8-10-16)26(23,24)17-14(2)19-20(4)15(17)3/h6-10,13H,11-12H2,1-5H3/t13-/m1/s1
InChIKeyDOSZEAAHDMQYGU-CYBMUJFWSA-N
XLogP2.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697
N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 120584267
N-(3-aminopropyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide;hydrochloride
CID 120664341
ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091953
3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 62061410
N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 19614787
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
N-(3-aminopropyl)-N-benzyl-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide;hydrochloride
CID 120713830
N,N-diethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19682136
methyl 3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoate
CID 43408373
N-[(4-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62061376
2-[benzyl(ethyl)sulfamoyl]propanoic acid
CID 54947324

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate (CID 52519501) is methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate is COC(=O)[C@H](C)CN(Cc1ccccc1)S(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
The InChIKey is DOSZEAAHDMQYGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-13(18(22)25-5)11-21(12-16-9-7-6-8-10-16)26(23,24)17-14(2)19-20(4)15(17)3/h6-10,13H,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate?
methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate has a molecular weight of 379.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 52519501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).