N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide

C17H20N2O4S — CID 120895889

IUPACN-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
SMILESNCCN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4S/c18-9-11-19(10-8-14-4-2-1-3-5-14)24(20,21)15-6-7-16-17(12-15)23-13-22-16/h1-7,12H,8-11,13,18H2
InChIKeyUBBJSBJEGGKUNI-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.61
Rot. Bonds7

About N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide

N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 120895889) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
PubChem CID120895889
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
SMILESNCCN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O4S/c18-9-11-19(10-8-14-4-2-1-3-5-14)24(20,21)15-6-7-16-17(12-15)23-13-22-16/h1-7,12H,8-11,13,18H2
InChIKeyUBBJSBJEGGKUNI-UHFFFAOYSA-N
XLogP1.61
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide, 2-[(3,4-dimethoxybenzenesulfonyl)(methyl)amino]-N-phenethyl-
CID 3511426
1-(2,2-Diphenyl-benzo[1,3]dioxole-5-sulfonyl)-piperidine
CID 10342137
3,4-Dimethoxy-N-phenethyl-benzenesulfonamide
CID 740562
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl)-3,4-dimethoxybenzenesulfonamide
CID 18574737
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-sulfonamide
CID 44573420
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 102133256
N-(1,3-Benzodioxol-5-ylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 591643
1-(Benzo[d][1,3]dioxol-5-ylmethyl)-4-((3,4-dimethoxyphenyl)sulfonyl)piperazine
CID 1076402
1-(3,4-dimethoxyphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 8318784
1-(1,3-Benzodioxol-5-ylsulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127029123
(3S)-1-(1,3-benzodioxol-5-ylsulfonyl)-3-(2-fluorophenyl)pyrrolidine
CID 145989120
N~2~-benzyl-N~2~-[(3,4-dimethoxyphenyl)sulfonyl]glycinamide
CID 2858306

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide (CID 120895889) is N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide is NCCN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is UBBJSBJEGGKUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c18-9-11-19(10-8-14-4-2-1-3-5-14)24(20,21)15-6-7-16-17(12-15)23-13-22-16/h1-7,12H,8-11,13,18H2.
What are the key properties of N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide?
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 348.42 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 120895889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).