N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H26N2O6S — CID 4792342

IUPACN-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(N(CC(=O)c2cc(C)n(C)c2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H26N2O6S/c1-16-13-21(17(2)25(16)3)22(27)15-26(18-5-7-19(30-4)8-6-18)33(28,29)20-9-10-23-24(14-20)32-12-11-31-23/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyVRMVTNOXKGYGPL-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.50
Rot. Bonds7

About N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 4792342) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID4792342
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC NameN-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(N(CC(=O)c2cc(C)n(C)c2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H26N2O6S/c1-16-13-21(17(2)25(16)3)22(27)15-26(18-5-7-19(30-4)8-6-18)33(28,29)20-9-10-23-24(14-20)32-12-11-31-23/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyVRMVTNOXKGYGPL-UHFFFAOYSA-N
XLogP3.50
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 4792342) is N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccc(N(CC(=O)c2cc(C)n(C)c2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VRMVTNOXKGYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16-13-21(17(2)25(16)3)22(27)15-26(18-5-7-19(30-4)8-6-18)33(28,29)20-9-10-23-24(14-20)32-12-11-31-23/h5-10,13-14H,11-12,15H2,1-4H3.
What are the key properties of N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 470.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 4792342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).