N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide

C21H26N2O6S — CID 24619743

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H26N2O6S/c1-23(30(25,26)18-11-9-16(27-2)10-12-18)13-5-8-21(24)22-14-17-15-28-19-6-3-4-7-20(19)29-17/h3-4,6-7,9-12,17H,5,8,13-15H2,1-2H3,(H,22,24)
InChIKeyJXNUEXLIPPGJJJ-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.05
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide (PubChem CID 24619743) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
PubChem CID24619743
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C21H26N2O6S/c1-23(30(25,26)18-11-9-16(27-2)10-12-18)13-5-8-21(24)22-14-17-15-28-19-6-3-4-7-20(19)29-17/h3-4,6-7,9-12,17H,5,8,13-15H2,1-2H3,(H,22,24)
InChIKeyJXNUEXLIPPGJJJ-UHFFFAOYSA-N
XLogP2.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 133250860
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36509968
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575682
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076701
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 38212117
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 124877556
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
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide (CID 24619743) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide is COc1ccc(S(=O)(=O)N(C)CCCC(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
The InChIKey is JXNUEXLIPPGJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-23(30(25,26)18-11-9-16(27-2)10-12-18)13-5-8-21(24)22-14-17-15-28-19-6-3-4-7-20(19)29-17/h3-4,6-7,9-12,17H,5,8,13-15H2,1-2H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide has a molecular weight of 434.51 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 24619743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).