N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide

C25H29NO6S — CID 102210966

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCOC1=CCC=C(OC)C1CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO6S/c1-18-7-10-20(11-8-18)33(27,28)26(16-19-9-12-24-25(15-19)32-17-31-24)14-13-21-22(29-2)5-4-6-23(21)30-3/h5-12,15,21H,4,13-14,16-17H2,1-3H3
InChIKeyYQHXKINIPOXMDF-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.39
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 102210966) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID102210966
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCOC1=CCC=C(OC)C1CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29NO6S/c1-18-7-10-20(11-8-18)33(27,28)26(16-19-9-12-24-25(15-19)32-17-31-24)14-13-21-22(29-2)5-4-6-23(21)30-3/h5-12,15,21H,4,13-14,16-17H2,1-3H3
InChIKeyYQHXKINIPOXMDF-UHFFFAOYSA-N
XLogP4.39
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53092018
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
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-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126332941
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 42723781
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303739
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126069344
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 110753670

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide (CID 102210966) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide is COC1=CCC=C(OC)C1CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YQHXKINIPOXMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-18-7-10-20(11-8-18)33(27,28)26(16-19-9-12-24-25(15-19)32-17-31-24)14-13-21-22(29-2)5-4-6-23(21)30-3/h5-12,15,21H,4,13-14,16-17H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 471.58 g/mol, XLogP of 4.39, 9 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-(2,6-dimethoxycyclohexa-2,5-dien-1-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102210966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).