2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C13H18N4O2S — CID 103171325

IUPAC2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2cnn(C)c2)c1N
InChIInChI=1S/C13H18N4O2S/c1-9-4-5-10(2)13(12(9)14)20(18,19)16-7-11-6-15-17(3)8-11/h4-6,8,16H,7,14H2,1-3H3
InChIKeyFBVAFWLZJYAYBM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.10
Rot. Bonds4

About 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 103171325) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID103171325
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2cnn(C)c2)c1N
InChIInChI=1S/C13H18N4O2S/c1-9-4-5-10(2)13(12(9)14)20(18,19)16-7-11-6-15-17(3)8-11/h4-6,8,16H,7,14H2,1-3H3
InChIKeyFBVAFWLZJYAYBM-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

5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
1,3,5-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 22209348
2-amino-3,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103171067
2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 103171290
3-(aminomethyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 106018303
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383199
2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
1-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]methanesulfonamide
CID 56787526
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61348717
6-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62158685
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22209337

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 103171325) is 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCc2cnn(C)c2)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is FBVAFWLZJYAYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-4-5-10(2)13(12(9)14)20(18,19)16-7-11-6-15-17(3)8-11/h4-6,8,16H,7,14H2,1-3H3.
What are the key properties of 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide 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 2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103171325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).