5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide

C12H17N5O2S — CID 79896384

IUPAC5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1c(NCc2cnn(C)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H17N5O2S/c1-8-11(15-5-9-6-16-17(2)7-9)3-10(13)4-12(8)20(14,18)19/h3-4,6-7,15H,5,13H2,1-2H3,(H2,14,18,19)
InChIKeyGMTCFQFBGQOCRO-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.57
Rot. Bonds4

About 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide

5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 79896384) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide
PubChem CID79896384
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1c(NCc2cnn(C)c2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H17N5O2S/c1-8-11(15-5-9-6-16-17(2)7-9)3-10(13)4-12(8)20(14,18)19/h3-4,6-7,15H,5,13H2,1-2H3,(H2,14,18,19)
InChIKeyGMTCFQFBGQOCRO-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

5-amino-2-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 79896397
5-amino-2-methyl-3-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 79896289
2-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 61350782
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
5-amino-2-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenesulfonamide
CID 106369789
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 79899493
2-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-2,5-diamine
CID 61348476
4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 103590050
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 116735599

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide (CID 79896384) is 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide is Cc1c(NCc2cnn(C)c2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is GMTCFQFBGQOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-8-11(15-5-9-6-16-17(2)7-9)3-10(13)4-12(8)20(14,18)19/h3-4,6-7,15H,5,13H2,1-2H3,(H2,14,18,19).
What are the key properties of 5-amino-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide?
5-amino-2-methyl-3-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79896384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).