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

C19H23NO5S — CID 113100503

IUPACN-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)(C)c1cccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)14-5-4-6-15(11-14)23-10-9-20-26(21,22)16-7-8-17-18(12-16)25-13-24-17/h4-8,11-12,20H,9-10,13H2,1-3H3
InChIKeyGPSPCPOBWJTMLC-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.07
Rot. Bonds6

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

N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113100503) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113100503
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC NameN-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)(C)c1cccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)14-5-4-6-15(11-14)23-10-9-20-26(21,22)16-7-8-17-18(12-16)25-13-24-17/h4-8,11-12,20H,9-10,13H2,1-3H3
InChIKeyGPSPCPOBWJTMLC-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-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 113100521
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
4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
N-(2-quinolin-8-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 113102285
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
3-fluoro-4-methoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30867180

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 113100503) is N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide is CC(C)(C)c1cccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is GPSPCPOBWJTMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-19(2,3)14-5-4-6-15(11-14)23-10-9-20-26(21,22)16-7-8-17-18(12-16)25-13-24-17/h4-8,11-12,20H,9-10,13H2,1-3H3.
What are the key properties of N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[2-(3-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-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113100503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).