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

C17H27N5O2S — CID 58561186

IUPAC4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNCCN(C)C)cc1
InChIInChI=1S/C17H27N5O2S/c1-13-17(14(2)22(5)19-13)20-25(23,24)16-8-6-15(7-9-16)12-18-10-11-21(3)4/h6-9,18,20H,10-12H2,1-5H3
InChIKeyOKJHQNTXUFEFOL-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.49
Rot. Bonds8

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

4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561186) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561186
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Name4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNCCN(C)C)cc1
InChIInChI=1S/C17H27N5O2S/c1-13-17(14(2)22(5)19-13)20-25(23,24)16-8-6-15(7-9-16)12-18-10-11-21(3)4/h6-9,18,20H,10-12H2,1-5H3
InChIKeyOKJHQNTXUFEFOL-UHFFFAOYSA-N
XLogP1.49
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylsulfamoyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 894979
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl)benzenesulfonamide
CID 6499782
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
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
US9156811, Ddd86212
CID 58561096
US9156811, Ddd99752
CID 58561127
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561186) is 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNCCN(C)C)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is OKJHQNTXUFEFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-13-17(14(2)22(5)19-13)20-25(23,24)16-8-6-15(7-9-16)12-18-10-11-21(3)4/h6-9,18,20H,10-12H2,1-5H3.
What are the key properties of 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethylamino]methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).