N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide

C19H23NO5S — CID 113100545

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)14-4-6-15(7-5-14)23-11-10-20-26(21,22)16-8-9-17-18(12-16)25-13-24-17/h4-9,12,20H,10-11,13H2,1-3H3
InChIKeyWLWIWGMACFEDOC-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide

N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113100545) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113100545
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)14-4-6-15(7-5-14)23-11-10-20-26(21,22)16-8-9-17-18(12-16)25-13-24-17/h4-9,12,20H,10-11,13H2,1-3H3
InChIKeyWLWIWGMACFEDOC-UHFFFAOYSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100503
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 30366380
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-(4-tert-butylphenyl)acetamide
CID 112997615
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 30366359
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55846957
4-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-N-methylbenzamide
CID 27302594
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[5-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-2-methoxyphenyl]acetamide
CID 8801525
4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 113100545) is N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide is CC(C)(C)c1ccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is WLWIWGMACFEDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-19(2,3)14-4-6-15(7-5-14)23-11-10-20-26(21,22)16-8-9-17-18(12-16)25-13-24-17/h4-9,12,20H,10-11,13H2,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 377.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113100545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).