N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide

C21H27NO6S — CID 4346

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
SMILESCCOC(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C21H27NO6S/c1-4-25-21(26-5-2)14-22(29(23,24)18-9-6-16(3)7-10-18)13-17-8-11-19-20(12-17)28-15-27-19/h6-12,21H,4-5,13-15H2,1-3H3
InChIKeyCIJLDLFGMZUYNO-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.31
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 4346) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
PubChem CID4346
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
SMILESCCOC(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C21H27NO6S/c1-4-25-21(26-5-2)14-22(29(23,24)18-9-6-16(3)7-10-18)13-17-8-11-19-20(12-17)28-15-27-19/h6-12,21H,4-5,13-15H2,1-3H3
InChIKeyCIJLDLFGMZUYNO-UHFFFAOYSA-N
XLogP3.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53092018
N-(2,2-dipropoxyethyl)-N-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylbenzenesulfonamide
CID 54215134
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 102210966
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109
N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
CID 10568486
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126332941
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzenesulfonamide
CID 51351579
N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069698

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide (CID 4346) is N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide is CCOC(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is CIJLDLFGMZUYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-4-25-21(26-5-2)14-22(29(23,24)18-9-6-16(3)7-10-18)13-17-8-11-19-20(12-17)28-15-27-19/h6-12,21H,4-5,13-15H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 4346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).