5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide

C12H14ClFN4O2S — CID 115989061

IUPAC5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H14ClFN4O2S/c1-7-8(6-18(2)17-7)5-16-21(19,20)11-4-9(15)3-10(13)12(11)14/h3-4,6,16H,5,15H2,1-2H3
InChIKeyKCBLWYVKNYAODW-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.58
Rot. Bonds4

About 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide

5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 115989061) has the molecular formula C12H14ClFN4O2S and a molecular weight of 332.79 g/mol. Its IUPAC name is 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID115989061
Molecular FormulaC12H14ClFN4O2S
Molecular Weight332.79 g/mol
Exact Mass332.05
IUPAC Name5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H14ClFN4O2S/c1-7-8(6-18(2)17-7)5-16-21(19,20)11-4-9(15)3-10(13)12(11)14/h3-4,6,16H,5,15H2,1-2H3
InChIKeyKCBLWYVKNYAODW-UHFFFAOYSA-N
XLogP1.58
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.58
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

3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
CID 115989044
3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989030
5-amino-3-chloro-2-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 62525023
5-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 106076963
5-amino-3-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65104155
5-amino-3-chloro-2-fluoro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333254
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383282
5-amino-2-fluoro-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882446
2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989060
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-5-(methylaminomethyl)furan-3-sulfonamide
CID 106076914
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22209366
5-amino-3-chloro-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43258948

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide (CID 115989061) is 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide is Cc1nn(C)cc1CNS(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is KCBLWYVKNYAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2S/c1-7-8(6-18(2)17-7)5-16-21(19,20)11-4-9(15)3-10(13)12(11)14/h3-4,6,16H,5,15H2,1-2H3.
What are the key properties of 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide?
5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide has a molecular weight of 332.79 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 115989061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).