N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide

C18H20N2O5S — CID 100577677

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-26(22,23)20-14-9-7-13(8-10-14)18(21)19-11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15,20H,2,11-12H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyUAYFVEPVUWAWQQ-HNNXBMFYSA-N
MW376.43 g/mol
LogP2.02
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide (PubChem CID 100577677) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
PubChem CID100577677
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H20N2O5S/c1-2-26(22,23)20-14-9-7-13(8-10-14)18(21)19-11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15,20H,2,11-12H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyUAYFVEPVUWAWQQ-HNNXBMFYSA-N
XLogP2.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 100576926
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
N-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 2197267

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide (CID 100577677) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide is CCS(=O)(=O)Nc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide?
The InChIKey is UAYFVEPVUWAWQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-2-26(22,23)20-14-9-7-13(8-10-14)18(21)19-11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15,20H,2,11-12H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide has a molecular weight of 376.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide is sourced from PubChem (CID 100577677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).