3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide

C13H18N4O2S — CID 115989044

IUPAC3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2cn(C)nc2C)c1
InChIInChI=1S/C13H18N4O2S/c1-9-4-12(14)6-13(5-9)20(18,19)15-7-11-8-17(3)16-10(11)2/h4-6,8,15H,7,14H2,1-3H3
InChIKeyVCTUMVVEIPUMJX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.10
Rot. Bonds4

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

3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide (PubChem CID 115989044) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
PubChem CID115989044
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCc2cn(C)nc2C)c1
InChIInChI=1S/C13H18N4O2S/c1-9-4-12(14)6-13(5-9)20(18,19)15-7-11-8-17(3)16-10(11)2/h4-6,8,15H,7,14H2,1-3H3
InChIKeyVCTUMVVEIPUMJX-UHFFFAOYSA-N
XLogP1.10
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.10
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-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989030
5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide
CID 115989061
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22209366
3-amino-N-[(2-ethylphenyl)methyl]-5-methylbenzenesulfonamide
CID 64682575
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 22209374
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383282
2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989060
5-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 106076963
3-amino-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43255674
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylbenzenesulfonamide
CID 65246264
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
CID 64519368

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide (CID 115989044) is 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCc2cn(C)nc2C)c1.
What is the InChIKey of 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide?
The InChIKey is VCTUMVVEIPUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-4-12(14)6-13(5-9)20(18,19)15-7-11-8-17(3)16-10(11)2/h4-6,8,15H,7,14H2,1-3H3.
What are the key properties of 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide?
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 115989044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).