5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

C11H12BrFN4O2S — CID 116530327

IUPAC5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1nccc1CNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C11H12BrFN4O2S/c1-17-7(2-3-15-17)6-16-20(18,19)11-5-10(14)8(12)4-9(11)13/h2-5,16H,6,14H2,1H3
InChIKeyKYERTLJUGANJKL-UHFFFAOYSA-N
MW363.21 g/mol
LogP1.38
Rot. Bonds4

About 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 116530327) has the molecular formula C11H12BrFN4O2S and a molecular weight of 363.21 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID116530327
Molecular FormulaC11H12BrFN4O2S
Molecular Weight363.21 g/mol
Exact Mass361.98
IUPAC Name5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1nccc1CNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C11H12BrFN4O2S/c1-17-7(2-3-15-17)6-16-20(18,19)11-5-10(14)8(12)4-9(11)13/h2-5,16H,6,14H2,1H3
InChIKeyKYERTLJUGANJKL-UHFFFAOYSA-N
XLogP1.38
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 51.38
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

5-amino-2,4-difluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63304324
5-amino-2-bromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 65206650
4-amino-3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82844185
2-amino-4,6-dibromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63304710
3-amino-4-fluoro-2,6-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 107325827
5-amino-4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006764
5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 116530328
3-bromo-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 71982239
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
2-fluoro-5-methyl-3-[(2-methylpyrazol-3-yl)methylsulfamoyl]benzoic acid
CID 99822253
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 116530327) is 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cn1nccc1CNS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is KYERTLJUGANJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4O2S/c1-17-7(2-3-15-17)6-16-20(18,19)11-5-10(14)8(12)4-9(11)13/h2-5,16H,6,14H2,1H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 363.21 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 116530327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).