methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate

C15H19N3O4S — CID 94811742

IUPACmethyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)CN(C)S(=O)(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H19N3O4S/c1-12(15(19)22-3)10-17(2)23(20,21)14-9-16-18(11-14)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3/t12-/m0/s1
InChIKeyUXKBKRYUCSLOPB-LBPRGKRZSA-N
MW337.40 g/mol
LogP1.30
Rot. Bonds6

About methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate

methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate (PubChem CID 94811742) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate
PubChem CID94811742
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)CN(C)S(=O)(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H19N3O4S/c1-12(15(19)22-3)10-17(2)23(20,21)14-9-16-18(11-14)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3/t12-/m0/s1
InChIKeyUXKBKRYUCSLOPB-LBPRGKRZSA-N
XLogP1.30
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-1H-pyrazole-4-sulfonyl chloride
CID 43140085
N,N-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 47439855
1-(1-Phenylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 53540442
1-(1-Phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 56820194
1-(1-Phenylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 56820822
N-cyclopentyl-1-methyl-N-phenylpyrazole-4-sulfonamide
CID 53609197
methyl 3-(3-fluoro-N-(1-methylpyrazol-4-yl)sulfonylanilino)propanoate
CID 72126187
1-(2-fluorophenyl)-1H-pyrazole-4-sulfonamide
CID 54595619
3-[4-[(3-Fluorophenyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43513571
3-[4-[(4-Fluorophenyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43513578
3-[4-[(2-Fluorophenyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43513580
ethyl 2-(4-fluoro-N-(1-methylpyrazol-4-yl)sulfonylanilino)acetate
CID 51092862

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate (CID 94811742) is methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate is COC(=O)[C@@H](C)CN(C)S(=O)(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate?
The InChIKey is UXKBKRYUCSLOPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-12(15(19)22-3)10-17(2)23(20,21)14-9-16-18(11-14)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate?
methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate has a molecular weight of 337.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-[methyl-(1-phenylpyrazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 94811742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).