N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide

C18H21NO6S — CID 102133256

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIInChI=1S/C18H21NO6S/c1-12-8-16-17(25-11-24-16)10-18(12)26(20,21)19-7-6-13-4-5-14(22-2)15(9-13)23-3/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyFVXKJSPNIMXFFQ-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.26
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide (PubChem CID 102133256) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
PubChem CID102133256
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
InChIInChI=1S/C18H21NO6S/c1-12-8-16-17(25-11-24-16)10-18(12)26(20,21)19-7-6-13-4-5-14(22-2)15(9-13)23-3/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyFVXKJSPNIMXFFQ-UHFFFAOYSA-N
XLogP2.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide (CID 102133256) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide is COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide?
The InChIKey is FVXKJSPNIMXFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-12-8-16-17(25-11-24-16)10-18(12)26(20,21)19-7-6-13-4-5-14(22-2)15(9-13)23-3/h4-5,8-10,19H,6-7,11H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide has a molecular weight of 379.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 102133256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).