4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide

C21H26N4O2S — CID 131938755

IUPAC4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNCc2cnn(-c3ccccc3C)c2)cc1
InChIInChI=1S/C21H26N4O2S/c1-17-8-10-20(11-9-17)28(26,27)24-13-5-12-22-14-19-15-23-25(16-19)21-7-4-3-6-18(21)2/h3-4,6-11,15-16,22,24H,5,12-14H2,1-2H3
InChIKeyLLAPMXXPWLAEQR-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.95
Rot. Bonds9

About 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide

4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide (PubChem CID 131938755) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide
PubChem CID131938755
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNCc2cnn(-c3ccccc3C)c2)cc1
InChIInChI=1S/C21H26N4O2S/c1-17-8-10-20(11-9-17)28(26,27)24-13-5-12-22-14-19-15-23-25(16-19)21-7-4-3-6-18(21)2/h3-4,6-11,15-16,22,24H,5,12-14H2,1-2H3
InChIKeyLLAPMXXPWLAEQR-UHFFFAOYSA-N
XLogP2.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271515
4-methyl-N-[3-(quinolin-2-ylmethylamino)propyl]benzenesulfonamide
CID 131931964
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
1-(2-methylphenyl)-N-(3-sulfamoylpropyl)pyrazole-4-carboxamide
CID 56788183
N-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 86776302
4-methyl-N-[3-(2-oxo-1-pyridinyl)propyl]benzenesulfonamide
CID 60530993
1-(2-methylphenyl)pyrazole-4-sulfonyl chloride
CID 43531766
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
2-[1-(2-methylphenyl)pyrazol-4-yl]ethanamine
CID 82282392
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 99122318
N-[2-(4-aminopyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 115319861

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide (CID 131938755) is 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNCc2cnn(-c3ccccc3C)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide?
The InChIKey is LLAPMXXPWLAEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-17-8-10-20(11-9-17)28(26,27)24-13-5-12-22-14-19-15-23-25(16-19)21-7-4-3-6-18(21)2/h3-4,6-11,15-16,22,24H,5,12-14H2,1-2H3.
What are the key properties of 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide?
4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[[1-(2-methylphenyl)pyrazol-4-yl]methylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 131938755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).