N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide

C25H26N2O6S — CID 125071390

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O6S/c1-2-31-20-12-14-22(15-13-20)34(29,30)27(19-8-4-3-5-9-19)17-25(28)26-16-21-18-32-23-10-6-7-11-24(23)33-21/h3-15,21H,2,16-18H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyAKQRDAIVZAXNCK-NRFANRHFSA-N
MW482.56 g/mol
LogP3.24
Rot. Bonds9

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide (PubChem CID 125071390) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
PubChem CID125071390
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O6S/c1-2-31-20-12-14-22(15-13-20)34(29,30)27(19-8-4-3-5-9-19)17-25(28)26-16-21-18-32-23-10-6-7-11-24(23)33-21/h3-15,21H,2,16-18H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyAKQRDAIVZAXNCK-NRFANRHFSA-N
XLogP3.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076252
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576038
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074018
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575992
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100574680
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125074015
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 38212117
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide (CID 125071390) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is AKQRDAIVZAXNCK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-2-31-20-12-14-22(15-13-20)34(29,30)27(19-8-4-3-5-9-19)17-25(28)26-16-21-18-32-23-10-6-7-11-24(23)33-21/h3-15,21H,2,16-18H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 482.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 125071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).