2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate

C18H25N3O4S — CID 86827232

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
SMILESCc1cc(C)n(CCOC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C18H25N3O4S/c1-12-9-16(11-17(15(12)4)26(23,24)20(5)6)18(22)25-8-7-21-14(3)10-13(2)19-21/h9-11H,7-8H2,1-6H3
InChIKeyCDBCDIKPQJXPQF-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.22
Rot. Bonds6

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate

2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate (PubChem CID 86827232) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
PubChem CID86827232
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
SMILESCc1cc(C)n(CCOC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C18H25N3O4S/c1-12-9-16(11-17(15(12)4)26(23,24)20(5)6)18(22)25-8-7-21-14(3)10-13(2)19-21/h9-11H,7-8H2,1-6H3
InChIKeyCDBCDIKPQJXPQF-UHFFFAOYSA-N
XLogP2.22
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate (CID 86827232) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate is Cc1cc(C)n(CCOC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
The InChIKey is CDBCDIKPQJXPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12-9-16(11-17(15(12)4)26(23,24)20(5)6)18(22)25-8-7-21-14(3)10-13(2)19-21/h9-11H,7-8H2,1-6H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate has a molecular weight of 379.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate is sourced from PubChem (CID 86827232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).