5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide

C12H17N5O2S — CID 79896397

IUPAC5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
SMILESCc1c(NCc2ccnn2C)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H17N5O2S/c1-8-11(15-7-10-3-4-16-17(10)2)5-9(13)6-12(8)20(14,18)19/h3-6,15H,7,13H2,1-2H3,(H2,14,18,19)
InChIKeyRDOXBVCKKVCHEC-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.57
Rot. Bonds4

About 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide

5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide (PubChem CID 79896397) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
PubChem CID79896397
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
SMILESCc1c(NCc2ccnn2C)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H17N5O2S/c1-8-11(15-7-10-3-4-16-17(10)2)5-9(13)6-12(8)20(14,18)19/h3-6,15H,7,13H2,1-2H3,(H2,14,18,19)
InChIKeyRDOXBVCKKVCHEC-UHFFFAOYSA-N
XLogP0.57
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 43663260
5-amino-2-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004471
5-amino-2-methyl-3-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 79896289
N-[(2-methylpyrazol-3-yl)methyl]-2-methylsulfonylaniline
CID 43724692
5-amino-2-bromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 65206650
5-amino-2-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenesulfonamide
CID 106369789
3-amino-4-fluoro-2,6-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 107325827
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
3,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619241
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-3-methylsulfonylaniline
CID 75518388
2,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663220
4-chloro-2-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
CID 115468972

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide (CID 79896397) is 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide is Cc1c(NCc2ccnn2C)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide?
The InChIKey is RDOXBVCKKVCHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-8-11(15-7-10-3-4-16-17(10)2)5-9(13)6-12(8)20(14,18)19/h3-6,15H,7,13H2,1-2H3,(H2,14,18,19).
What are the key properties of 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide?
5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79896397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).