N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide

C20H24N2O6S — CID 55846957

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C20H24N2O6S/c1-14-3-5-17(11-15(14)2)29(24,25)22-8-7-20(23)21-9-10-26-16-4-6-18-19(12-16)28-13-27-18/h3-6,11-12,22H,7-10,13H2,1-2H3,(H,21,23)
InChIKeyJBFVPBIJSUZGHR-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.90
Rot. Bonds9

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide (PubChem CID 55846957) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
PubChem CID55846957
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C20H24N2O6S/c1-14-3-5-17(11-15(14)2)29(24,25)22-8-7-20(23)21-9-10-26-16-4-6-18-19(12-16)28-13-27-18/h3-6,11-12,22H,7-10,13H2,1-2H3,(H,21,23)
InChIKeyJBFVPBIJSUZGHR-UHFFFAOYSA-N
XLogP1.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 110370490
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 30366380
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 24548368

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide (CID 55846957) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)NCCOc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The InChIKey is JBFVPBIJSUZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-14-3-5-17(11-15(14)2)29(24,25)22-8-7-20(23)21-9-10-26-16-4-6-18-19(12-16)28-13-27-18/h3-6,11-12,22H,7-10,13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide has a molecular weight of 420.49 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 55846957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).