[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate

C23H21NO6S — CID 16574816

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCN(c1ccc(OC(=O)CCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21NO6S/c1-24(31(26,27)20-5-3-2-4-6-20)18-9-11-19(12-10-18)30-23(25)14-8-17-7-13-21-22(15-17)29-16-28-21/h2-7,9-13,15H,8,14,16H2,1H3
InChIKeyZPBSKHOHVRNEPN-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.78
Rot. Bonds7

About [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate

[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 16574816) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID16574816
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCN(c1ccc(OC(=O)CCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21NO6S/c1-24(31(26,27)20-5-3-2-4-6-20)18-9-11-19(12-10-18)30-23(25)14-8-17-7-13-21-22(15-17)29-16-28-21/h2-7,9-13,15H,8,14,16H2,1H3
InChIKeyZPBSKHOHVRNEPN-UHFFFAOYSA-N
XLogP3.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
CID 4815823
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
[4-[benzenesulfonyl(methyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 7750186
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 4812581
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 126274709
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanamide
CID 17490574
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 16557201
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18076744

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 16574816) is [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate is CN(c1ccc(OC(=O)CCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is ZPBSKHOHVRNEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-24(31(26,27)20-5-3-2-4-6-20)18-9-11-19(12-10-18)30-23(25)14-8-17-7-13-21-22(15-17)29-16-28-21/h2-7,9-13,15H,8,14,16H2,1H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 439.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 16574816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).