N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H24N2O7S — CID 20944911

IUPACN-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCC2)O3)cc1OC
InChIInChI=1S/C21H24N2O7S/c1-27-16-7-5-14(11-18(16)28-2)22-31(25,26)15-6-8-17-19(12-15)29-13-20(30-17)21(24)23-9-3-4-10-23/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3
InChIKeyBNLWHBJJWYJBFX-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.27
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 20944911) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID20944911
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCC2)O3)cc1OC
InChIInChI=1S/C21H24N2O7S/c1-27-16-7-5-14(11-18(16)28-2)22-31(25,26)15-6-8-17-19(12-15)29-13-20(30-17)21(24)23-9-3-4-10-23/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3
InChIKeyBNLWHBJJWYJBFX-UHFFFAOYSA-N
XLogP2.27
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944928
(2S)-2-(piperidine-1-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707889
N-[4-[[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfonylamino]phenyl]acetamide
CID 46339453
N-(4-ethylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944984
(2S)-2-(azepane-1-carbonyl)-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92693176
N-(3-acetylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20945001
N-ethyl-N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944918
(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 92707893
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126459589
N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132570
1-(cyclopropanecarbonyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15990690

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 20944911) is N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCC2)O3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BNLWHBJJWYJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-27-16-7-5-14(11-18(16)28-2)22-31(25,26)15-6-8-17-19(12-15)29-13-20(30-17)21(24)23-9-3-4-10-23/h5-8,11-12,20,22H,3-4,9-10,13H2,1-2H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 448.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 20944911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).