N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide

C12H16N4O2S — CID 55030523

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(CN)c2)cn1
InChIInChI=1S/C12H16N4O2S/c1-16-9-12(8-14-16)19(17,18)15-7-11-4-2-3-10(5-11)6-13/h2-5,8-9,15H,6-7,13H2,1H3
InChIKeyXLEGYSDAJLBWTF-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.36
Rot. Bonds5

About N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide

N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 55030523) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID55030523
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(CN)c2)cn1
InChIInChI=1S/C12H16N4O2S/c1-16-9-12(8-14-16)19(17,18)15-7-11-4-2-3-10(5-11)6-13/h2-5,8-9,15H,6-7,13H2,1H3
InChIKeyXLEGYSDAJLBWTF-UHFFFAOYSA-N
XLogP0.36
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]benzenesulfonamide
CID 43589421
N-[[3-(aminomethyl)phenyl]methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 62062762
N-[(3-amino-2-methylphenyl)methyl]-1-methylpyrazole-4-sulfonamide
CID 103110598
1-(2-aminoethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018180
4-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 43361422
3-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 81259081
3-(aminomethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044391
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200
N-[(2-bromophenyl)methyl]-1-methylpyrazole-4-sulfonamide
CID 62049706
N-[5-(aminomethyl)-2-pyridinyl]-1-methylpyrazole-4-sulfonamide
CID 62353719
N-[[3-(aminomethyl)phenyl]methyl]-1-ethylimidazole-4-sulfonamide
CID 79373528
1-methyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]pyrazole-4-sulfonamide
CID 91625719

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide (CID 55030523) is N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2cccc(CN)c2)cn1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is XLEGYSDAJLBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-16-9-12(8-14-16)19(17,18)15-7-11-4-2-3-10(5-11)6-13/h2-5,8-9,15H,6-7,13H2,1H3.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 55030523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).