ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate

C16H21N3O4S — CID 52509170

IUPACethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2cnn(C)c2C)c1
InChIInChI=1S/C16H21N3O4S/c1-5-23-16(20)13-7-6-8-14(9-13)24(21,22)18-11(2)15-10-17-19(4)12(15)3/h6-11,18H,5H2,1-4H3/t11-/m1/s1
InChIKeyVZJQOSWARSIWAB-LLVKDONJSA-N
MW351.43 g/mol
LogP1.94
Rot. Bonds6

About ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate

ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate (PubChem CID 52509170) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate
PubChem CID52509170
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2cnn(C)c2C)c1
InChIInChI=1S/C16H21N3O4S/c1-5-23-16(20)13-7-6-8-14(9-13)24(21,22)18-11(2)15-10-17-19(4)12(15)3/h6-11,18H,5H2,1-4H3/t11-/m1/s1
InChIKeyVZJQOSWARSIWAB-LLVKDONJSA-N
XLogP1.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide
CID 22208904
(1-methylpyrazol-4-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 78797354
methyl 3-[1-(2-methylphenyl)ethylsulfamoyl]benzoate
CID 51335463
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
CID 60610967
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
methyl 3-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]benzoate
CID 31760778
3-propanoyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854212
methyl 3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]sulfamoyl]benzoate
CID 31761098
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
CID 78835869
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541670
3-acetyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169549

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate (CID 52509170) is ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2cnn(C)c2C)c1.
What is the InChIKey of ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate?
The InChIKey is VZJQOSWARSIWAB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-5-23-16(20)13-7-6-8-14(9-13)24(21,22)18-11(2)15-10-17-19(4)12(15)3/h6-11,18H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate?
ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate has a molecular weight of 351.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 52509170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).