3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide

C17H24N2O5S — CID 95774740

IUPAC3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CC[S@](=O)c1ccc2c(c1)OCCO2)NCCN1CCOCC1
InChIInChI=1S/C17H24N2O5S/c20-17(18-4-5-19-6-8-22-9-7-19)3-12-25(21)14-1-2-15-16(13-14)24-11-10-23-15/h1-2,13H,3-12H2,(H,18,20)/t25-/m0/s1
InChIKeyJBBBNUAUBOQTCM-VWLOTQADSA-N
MW368.46 g/mol
LogP0.40
Rot. Bonds7

About 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide

3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 95774740) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID95774740
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CC[S@](=O)c1ccc2c(c1)OCCO2)NCCN1CCOCC1
InChIInChI=1S/C17H24N2O5S/c20-17(18-4-5-19-6-8-22-9-7-19)3-12-25(21)14-1-2-15-16(13-14)24-11-10-23-15/h1-2,13H,3-12H2,(H,18,20)/t25-/m0/s1
InChIKeyJBBBNUAUBOQTCM-VWLOTQADSA-N
XLogP0.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110770137
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoylamino]-3-methylbutanoic acid
CID 119360485
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113215932
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 51077475
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide (CID 95774740) is 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide is O=C(CC[S@](=O)c1ccc2c(c1)OCCO2)NCCN1CCOCC1.
What is the InChIKey of 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is JBBBNUAUBOQTCM-VWLOTQADSA-N. The full InChI is InChI=1S/C17H24N2O5S/c20-17(18-4-5-19-6-8-22-9-7-19)3-12-25(21)14-1-2-15-16(13-14)24-11-10-23-15/h1-2,13H,3-12H2,(H,18,20)/t25-/m0/s1.
What are the key properties of 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 368.46 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 95774740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).