N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

C13H17BrN4O2S — CID 116813776

IUPACN-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1cc(N)c(NS(=O)(=O)c2c(C)nn(C)c2C)c(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-7-5-10(14)12(11(15)6-7)17-21(19,20)13-8(2)16-18(4)9(13)3/h5-6,17H,15H2,1-4H3
InChIKeyCRABCXMNNQMHQZ-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.49
Rot. Bonds3

About N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 116813776) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID116813776
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC NameN-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1cc(N)c(NS(=O)(=O)c2c(C)nn(C)c2C)c(Br)c1
InChIInChI=1S/C13H17BrN4O2S/c1-7-5-10(14)12(11(15)6-7)17-21(19,20)13-8(2)16-18(4)9(13)3/h5-6,17H,15H2,1-4H3
InChIKeyCRABCXMNNQMHQZ-UHFFFAOYSA-N
XLogP2.49
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 3682880
N-(4-amino-2-bromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62064019
N-(4-bromo-2,6-difluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 65499921
N-(2,4-dibromophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22773601
N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 104779597
3-amino-N-(2-bromo-4-methylphenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 105358087
N-(2,6-dimethylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8822901
3-amino-N-(2-bromo-4,6-difluorophenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 105358264
N-(3-amino-5-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 107334292
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 8823248
5-amino-2-bromo-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 65207200
3-bromo-2-N-(ethylsulfamoyl)-5-methylbenzene-1,2-diamine
CID 114804993

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 116813776) is N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1cc(N)c(NS(=O)(=O)c2c(C)nn(C)c2C)c(Br)c1.
What is the InChIKey of N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is CRABCXMNNQMHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-7-5-10(14)12(11(15)6-7)17-21(19,20)13-8(2)16-18(4)9(13)3/h5-6,17H,15H2,1-4H3.
What are the key properties of N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 373.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 116813776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).