5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C11H13BrFN5O2S — CID 116530330

IUPAC5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C11H13BrFN5O2S/c1-18-6-15-17-11(18)2-3-16-21(19,20)10-5-9(14)7(12)4-8(10)13/h4-6,16H,2-3,14H2,1H3
InChIKeyLAORWIJIYGSZKB-UHFFFAOYSA-N
MW378.23 g/mol
LogP0.82
Rot. Bonds5

About 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 116530330) has the molecular formula C11H13BrFN5O2S and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID116530330
Molecular FormulaC11H13BrFN5O2S
Molecular Weight378.23 g/mol
Exact Mass377.00
IUPAC Name5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C11H13BrFN5O2S/c1-18-6-15-17-11(18)2-3-16-21(19,20)10-5-9(14)7(12)4-8(10)13/h4-6,16H,2-3,14H2,1H3
InChIKeyLAORWIJIYGSZKB-UHFFFAOYSA-N
XLogP0.82
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332713
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
5-amino-2-bromo-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63329018
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
5-amino-4-bromo-2-fluoro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413590
5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63331083
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 116530327

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 116530330) is 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is Cn1cnnc1CCNS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is LAORWIJIYGSZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN5O2S/c1-18-6-15-17-11(18)2-3-16-21(19,20)10-5-9(14)7(12)4-8(10)13/h4-6,16H,2-3,14H2,1H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 378.23 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 116530330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).