4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

C12H14N4O2S — CID 61126991

IUPAC4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C12H14N4O2S/c1-9-14-7-6-11(16-9)8-15-19(17,18)12-4-2-10(13)3-5-12/h2-7,15H,8,13H2,1H3
InChIKeyDQTMULRNNYNPHZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.85
Rot. Bonds4

About 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 61126991) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID61126991
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C12H14N4O2S/c1-9-14-7-6-11(16-9)8-15-19(17,18)12-4-2-10(13)3-5-12/h2-7,15H,8,13H2,1H3
InChIKeyDQTMULRNNYNPHZ-UHFFFAOYSA-N
XLogP0.85
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.85
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

4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61125639
3-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 81259080
4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 3663787
2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126794
2-amino-5-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-sulfonamide
CID 62157635
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730863
2-(aminomethyl)-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013682
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanesulfonamide
CID 79578505
5-(aminomethyl)-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013710
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-4-fluorobenzenesulfonamide
CID 91967734
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
CID 71312514
2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61066611

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 61126991) is 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1nccc(CNS(=O)(=O)c2ccc(N)cc2)n1.
What is the InChIKey of 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is DQTMULRNNYNPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-9-14-7-6-11(16-9)8-15-19(17,18)12-4-2-10(13)3-5-12/h2-7,15H,8,13H2,1H3.
What are the key properties of 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 278.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61126991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).