N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide

C20H25NO4S — CID 84556940

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H25NO4S/c1-2-3-4-5-6-16-7-10-18(11-8-16)26(22,23)21-14-17-9-12-19-20(13-17)25-15-24-19/h7-13,21H,2-6,14-15H2,1H3
InChIKeyWPPXRIUTWDYYAE-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.02
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide (PubChem CID 84556940) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
PubChem CID84556940
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H25NO4S/c1-2-3-4-5-6-16-7-10-18(11-8-16)26(22,23)21-14-17-9-12-19-20(13-17)25-15-24-19/h7-13,21H,2-6,14-15H2,1H3
InChIKeyWPPXRIUTWDYYAE-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide (CID 84556940) is N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide is CCCCCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide?
The InChIKey is WPPXRIUTWDYYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-2-3-4-5-6-16-7-10-18(11-8-16)26(22,23)21-14-17-9-12-19-20(13-17)25-15-24-19/h7-13,21H,2-6,14-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide has a molecular weight of 375.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide is sourced from PubChem (CID 84556940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).