N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide

C14H14N2O4S — CID 39439652

IUPACN-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESNc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H14N2O4S/c15-11-3-1-10(2-4-11)8-16-21(17,18)12-5-6-13-14(7-12)20-9-19-13/h1-7,16H,8-9,15H2
InChIKeyUFKWCOMISINNLL-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.48
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide

N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 39439652) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID39439652
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESNc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H14N2O4S/c15-11-3-1-10(2-4-11)8-16-21(17,18)12-5-6-13-14(7-12)20-9-19-13/h1-7,16H,8-9,15H2
InChIKeyUFKWCOMISINNLL-UHFFFAOYSA-N
XLogP1.48
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67976172
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(1-methyl-6-oxo-3-pyridinyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110730602
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110785042
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9191342

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 39439652) is N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide is Nc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is UFKWCOMISINNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-11-3-1-10(2-4-11)8-16-21(17,18)12-5-6-13-14(7-12)20-9-19-13/h1-7,16H,8-9,15H2.
What are the key properties of N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 306.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 39439652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).