methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate

C13H13ClN2O4S — CID 166395509

IUPACmethyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C13H13ClN2O4S/c1-16-8-11(7-15-16)21(18,19)12(13(17)20-2)9-3-5-10(14)6-4-9/h3-8,12H,1-2H3
InChIKeySPJPXSJMRMMETN-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate

methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate (PubChem CID 166395509) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate
PubChem CID166395509
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Namemethyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C13H13ClN2O4S/c1-16-8-11(7-15-16)21(18,19)12(13(17)20-2)9-3-5-10(14)6-4-9/h3-8,12H,1-2H3
InChIKeySPJPXSJMRMMETN-UHFFFAOYSA-N
XLogP1.76
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
2-chloro-5-[1-(1-methylpyrazol-4-yl)sulfonylethyl]pyridine
CID 167970982
2-[(4-chlorophenyl)sulfonylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288364
N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-methylpyrazole-4-carboxamide
CID 99836717
(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 61088026
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
N-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-4-sulfonamide
CID 47177541
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)sulfonylamino]acetamide;hydrochloride
CID 119525994
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
5-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397
(3R)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 32603960

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate (CID 166395509) is methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate is COC(=O)C(c1ccc(Cl)cc1)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate?
The InChIKey is SPJPXSJMRMMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-16-8-11(7-15-16)21(18,19)12(13(17)20-2)9-3-5-10(14)6-4-9/h3-8,12H,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate?
methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate has a molecular weight of 328.78 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfonylacetate is sourced from PubChem (CID 166395509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).