5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide

C13H17FN4O2S — CID 106033916

IUPAC5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NCc1cnn(C)c1C
InChIInChI=1S/C13H17FN4O2S/c1-8-4-11(14)12(15)5-13(8)21(19,20)17-7-10-6-16-18(3)9(10)2/h4-6,17H,7,15H2,1-3H3
InChIKeyNUFUBAVFTVGEMM-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.24
Rot. Bonds4

About 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide

5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 106033916) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID106033916
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NCc1cnn(C)c1C
InChIInChI=1S/C13H17FN4O2S/c1-8-4-11(14)12(15)5-13(8)21(19,20)17-7-10-6-16-18(3)9(10)2/h4-6,17H,7,15H2,1-3H3
InChIKeyNUFUBAVFTVGEMM-UHFFFAOYSA-N
XLogP1.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.24
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-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 106033980
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106033779
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106033911
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzenesulfonamide
CID 106033808
4-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106033797
6-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 106033795
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 79524389
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22209434
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 106043704
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106094908
6-amino-5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 106049660

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide (CID 106033916) is 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)c(N)cc1S(=O)(=O)NCc1cnn(C)c1C.
What is the InChIKey of 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is NUFUBAVFTVGEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-8-4-11(14)12(15)5-13(8)21(19,20)17-7-10-6-16-18(3)9(10)2/h4-6,17H,7,15H2,1-3H3.
What are the key properties of 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide?
5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106033916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).