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

C19H30N4O2S — CID 58561286

IUPAC4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCN(C)C)cc1
InChIInChI=1S/C19H30N4O2S/c1-15-19(16(2)22(5)20-15)23(6)26(24,25)18-12-10-17(11-13-18)9-7-8-14-21(3)4/h10-13H,7-9,14H2,1-6H3
InChIKeyPNXYAMHVHCGDPV-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.75
Rot. Bonds8

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

4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561286) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561286
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCN(C)C)cc1
InChIInChI=1S/C19H30N4O2S/c1-15-19(16(2)22(5)20-15)23(6)26(24,25)18-12-10-17(11-13-18)9-7-8-14-21(3)4/h10-13H,7-9,14H2,1-6H3
InChIKeyPNXYAMHVHCGDPV-UHFFFAOYSA-N
XLogP2.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Hsp90-IN-27
CID 842058
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, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561286) is 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCN(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is PNXYAMHVHCGDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-15-19(16(2)22(5)20-15)23(6)26(24,25)18-12-10-17(11-13-18)9-7-8-14-21(3)4/h10-13H,7-9,14H2,1-6H3.
What are the key properties of 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 378.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butyl]-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).