3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide

C16H24N2O5S — CID 120655289

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
SMILESCCN[C@H](C)CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O5S/c1-3-17-12(2)11-18-16(19)6-9-24(20,21)13-4-5-14-15(10-13)23-8-7-22-14/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyDEHSFDGBHRORRX-GFCCVEGCSA-N
MW356.44 g/mol
LogP0.74
Rot. Bonds8

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide (PubChem CID 120655289) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
PubChem CID120655289
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
SMILESCCN[C@H](C)CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O5S/c1-3-17-12(2)11-18-16(19)6-9-24(20,21)13-4-5-14-15(10-13)23-8-7-22-14/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyDEHSFDGBHRORRX-GFCCVEGCSA-N
XLogP0.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-4-methylpentanoic acid
CID 119203766
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(2-amino-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119613440
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 98684025

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide (CID 120655289) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide is CCN[C@H](C)CNC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide?
The InChIKey is DEHSFDGBHRORRX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-3-17-12(2)11-18-16(19)6-9-24(20,21)13-4-5-14-15(10-13)23-8-7-22-14/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide has a molecular weight of 356.44 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide is sourced from PubChem (CID 120655289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).