1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide

C16H20BrN3O3S — CID 27638214

IUPAC1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(C)nn(C(=O)c2ccccc2Br)c1C
InChIInChI=1S/C16H20BrN3O3S/c1-5-19(6-2)24(22,23)15-11(3)18-20(12(15)4)16(21)13-9-7-8-10-14(13)17/h7-10H,5-6H2,1-4H3
InChIKeyZSRJJLDJZUMDAM-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide

1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 27638214) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID27638214
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(C)nn(C(=O)c2ccccc2Br)c1C
InChIInChI=1S/C16H20BrN3O3S/c1-5-19(6-2)24(22,23)15-11(3)18-20(12(15)4)16(21)13-9-7-8-10-14(13)17/h7-10H,5-6H2,1-4H3
InChIKeyZSRJJLDJZUMDAM-UHFFFAOYSA-N
XLogP2.98
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 27638183
N,N-diethyl-3,5-dimethyl-1-(4-propan-2-yloxybenzoyl)pyrazole-4-sulfonamide
CID 27638160
N,N-diethyl-3,5-dimethyl-1-(3-piperidin-1-ylsulfonylbenzoyl)pyrazole-4-sulfonamide
CID 22579037
N,N-diethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19682136
N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697
1-[2-(2,4-dimethylphenoxy)acetyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 16896663
2-bromo-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 1303320
2-bromo-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 5007269
3,5-dimethyl-1-phenyl-N,N-bis(prop-2-enyl)pyrazole-4-sulfonamide
CID 19682229
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
2-bromo-5-(diethylsulfamoyl)benzoate
CID 3668554
2-bromo-N-ethyl-N-methylbenzamide
CID 43243486

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide (CID 27638214) is 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide is CCN(CC)S(=O)(=O)c1c(C)nn(C(=O)c2ccccc2Br)c1C.
What is the InChIKey of 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ZSRJJLDJZUMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c1-5-19(6-2)24(22,23)15-11(3)18-20(12(15)4)16(21)13-9-7-8-10-14(13)17/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 414.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 27638214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).