N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide

C17H28N4O3S — CID 9322100

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide
SMILESCc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N(C)C
InChIInChI=1S/C17H28N4O3S/c1-13-17(25(23,24)20(3)4)14(2)21(19-13)12-16(22)18-11-10-15-8-6-5-7-9-15/h8H,5-7,9-12H2,1-4H3,(H,18,22)
InChIKeyCMBAHOVRFMZYSJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.76
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide (PubChem CID 9322100) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide
PubChem CID9322100
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide
SMILESCc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N(C)C
InChIInChI=1S/C17H28N4O3S/c1-13-17(25(23,24)20(3)4)14(2)21(19-13)12-16(22)18-11-10-15-8-6-5-7-9-15/h8H,5-7,9-12H2,1-4H3,(H,18,22)
InChIKeyCMBAHOVRFMZYSJ-UHFFFAOYSA-N
XLogP1.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide (CID 9322100) is N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide is Cc1nn(CC(=O)NCCC2=CCCCC2)c(C)c1S(=O)(=O)N(C)C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide?
The InChIKey is CMBAHOVRFMZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-13-17(25(23,24)20(3)4)14(2)21(19-13)12-16(22)18-11-10-15-8-6-5-7-9-15/h8H,5-7,9-12H2,1-4H3,(H,18,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide has a molecular weight of 368.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetamide is sourced from PubChem (CID 9322100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).