4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H31N5O2S — CID 58561381

IUPAC4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CNCCN(C)C)c2)cc1
InChIInChI=1S/C23H31N5O2S/c1-17-23(18(2)28(5)25-17)26-31(29,30)22-11-9-20(10-12-22)21-8-6-7-19(15-21)16-24-13-14-27(3)4/h6-12,15,24,26H,13-14,16H2,1-5H3
InChIKeyWEUWKQFEDRGDCN-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.16
Rot. Bonds9

About 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561381) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561381
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CNCCN(C)C)c2)cc1
InChIInChI=1S/C23H31N5O2S/c1-17-23(18(2)28(5)25-17)26-31(29,30)22-11-9-20(10-12-22)21-8-6-7-19(15-21)16-24-13-14-27(3)4/h6-12,15,24,26H,13-14,16H2,1-5H3
InChIKeyWEUWKQFEDRGDCN-UHFFFAOYSA-N
XLogP3.16
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide with MolForge

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 6499783
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
US9156811, Ddd88558
CID 57402327
US9156811, Ddd86212
CID 58561096
US9156811, Ddd86470
CID 58561161
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561381) is 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CNCCN(C)C)c2)cc1.
What is the InChIKey of 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is WEUWKQFEDRGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-17-23(18(2)28(5)25-17)26-31(29,30)22-11-9-20(10-12-22)21-8-6-7-19(15-21)16-24-13-14-27(3)4/h6-12,15,24,26H,13-14,16H2,1-5H3.
What are the key properties of 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).