4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide

C13H17BrN4O2S — CID 82903767

IUPAC4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(-c2cc(S(=O)(=O)N(C)C)ccc2N)c(C)c1Br
InChIInChI=1S/C13H17BrN4O2S/c1-8-13(14)9(2)18(16-8)12-7-10(5-6-11(12)15)21(19,20)17(3)4/h5-7H,15H2,1-4H3
InChIKeyXZSCJPNUTKCLOX-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.08
Rot. Bonds3

About 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide

4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 82903767) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID82903767
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(-c2cc(S(=O)(=O)N(C)C)ccc2N)c(C)c1Br
InChIInChI=1S/C13H17BrN4O2S/c1-8-13(14)9(2)18(16-8)12-7-10(5-6-11(12)15)21(19,20)17(3)4/h5-7H,15H2,1-4H3
InChIKeyXZSCJPNUTKCLOX-UHFFFAOYSA-N
XLogP2.08
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide (CID 82903767) is 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide is Cc1nn(-c2cc(S(=O)(=O)N(C)C)ccc2N)c(C)c1Br.
What is the InChIKey of 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is XZSCJPNUTKCLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-8-13(14)9(2)18(16-8)12-7-10(5-6-11(12)15)21(19,20)17(3)4/h5-7H,15H2,1-4H3.
What are the key properties of 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide?
4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 373.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82903767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).