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

C16H17NO5S — CID 113099181

IUPACN-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO5S/c1-12-2-4-13(5-3-12)20-9-8-17-23(18,19)14-6-7-15-16(10-14)22-11-21-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyFMSJCCFAISKZSV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.08
Rot. Bonds6

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

N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113099181) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113099181
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO5S/c1-12-2-4-13(5-3-12)20-9-8-17-23(18,19)14-6-7-15-16(10-14)22-11-21-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyFMSJCCFAISKZSV-UHFFFAOYSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.08
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-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100503
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55846957
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 30366380
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-methylbenzenesulfonamide
CID 90576297
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 30366359
N-(2-quinolin-8-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 113102285
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 113099181) is N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide is Cc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is FMSJCCFAISKZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-12-2-4-13(5-3-12)20-9-8-17-23(18,19)14-6-7-15-16(10-14)22-11-21-15/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 335.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113099181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).