N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide

C12H17NO4S — CID 61361658

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C12H17NO4S/c1-3-13(18(14,15)4-2)8-10-5-6-11-12(7-10)17-9-16-11/h5-7H,3-4,8-9H2,1-2H3
InChIKeyCITJWHARIVVRLQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.59
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide (PubChem CID 61361658) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
PubChem CID61361658
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C12H17NO4S/c1-3-13(18(14,15)4-2)8-10-5-6-11-12(7-10)17-9-16-11/h5-7H,3-4,8-9H2,1-2H3
InChIKeyCITJWHARIVVRLQ-UHFFFAOYSA-N
XLogP1.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethyl-2-methylpropane-1-sulfonamide
CID 79555258
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 86978552
1-(1,3-benzodioxol-5-yl)-N-(dimethylsulfamoyl)-N-methylmethanamine
CID 35312180
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-chloro-N-ethylpyridine-3-sulfonamide
CID 55767222
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-(dipropylsulfamoyl)aniline
CID 90889753
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
CID 46529653
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide (CID 61361658) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide is CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)CC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide?
The InChIKey is CITJWHARIVVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-13(18(14,15)4-2)8-10-5-6-11-12(7-10)17-9-16-11/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide is sourced from PubChem (CID 61361658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).