4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide

C12H16N4O2S — CID 28600347

IUPAC4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
SMILESCn1cc(CNCc2ccc(S(N)(=O)=O)cc2)cn1
InChIInChI=1S/C12H16N4O2S/c1-16-9-11(8-15-16)7-14-6-10-2-4-12(5-3-10)19(13,17)18/h2-5,8-9,14H,6-7H2,1H3,(H2,13,17,18)
InChIKeyQMGHDBCDQWFSSB-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.36
Rot. Bonds5

About 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide

4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide (PubChem CID 28600347) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
PubChem CID28600347
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
SMILESCn1cc(CNCc2ccc(S(N)(=O)=O)cc2)cn1
InChIInChI=1S/C12H16N4O2S/c1-16-9-11(8-15-16)7-14-6-10-2-4-12(5-3-10)19(13,17)18/h2-5,8-9,14H,6-7H2,1H3,(H2,13,17,18)
InChIKeyQMGHDBCDQWFSSB-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

4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 122198913
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
4-[[(3,5-dimethylphenyl)methylamino]methyl]benzenesulfonamide
CID 60686955
N-[(1-methylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60707327
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61348717
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonylpropan-1-amine
CID 79551486
1-(3,5-dimethylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 54979175
4-[[[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 58857834
4-[(1-ethenylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 106935292
6-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62158685
N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 61350028

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide (CID 28600347) is 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide is Cn1cc(CNCc2ccc(S(N)(=O)=O)cc2)cn1.
What is the InChIKey of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide?
The InChIKey is QMGHDBCDQWFSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-16-9-11(8-15-16)7-14-6-10-2-4-12(5-3-10)19(13,17)18/h2-5,8-9,14H,6-7H2,1H3,(H2,13,17,18).
What are the key properties of 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide?
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide 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 4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 28600347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).