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

C16H21NO4S — CID 95761007

IUPACN-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
SMILESO=C(CC[S@](=O)c1ccc2c(c1)OCCO2)NC1CCCC1
InChIInChI=1S/C16H21NO4S/c18-16(17-12-3-1-2-4-12)7-10-22(19)13-5-6-14-15(11-13)21-9-8-20-14/h5-6,11-12H,1-4,7-10H2,(H,17,18)/t22-/m0/s1
InChIKeyAIBWUGUCJXVTGN-QFIPXVFZSA-N
MW323.41 g/mol
LogP2.01
Rot. Bonds5

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

N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide (PubChem CID 95761007) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
PubChem CID95761007
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
SMILESO=C(CC[S@](=O)c1ccc2c(c1)OCCO2)NC1CCCC1
InChIInChI=1S/C16H21NO4S/c18-16(17-12-3-1-2-4-12)7-10-22(19)13-5-6-14-15(11-13)21-9-8-20-14/h5-6,11-12H,1-4,7-10H2,(H,17,18)/t22-/m0/s1
InChIKeyAIBWUGUCJXVTGN-QFIPXVFZSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 119479128
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119390475
N-[2-(aminomethyl)cyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119605313
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
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
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylpropanamide
CID 113132978
3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95774740

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide (CID 95761007) is N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide is O=C(CC[S@](=O)c1ccc2c(c1)OCCO2)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide?
The InChIKey is AIBWUGUCJXVTGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-16(17-12-3-1-2-4-12)7-10-22(19)13-5-6-14-15(11-13)21-9-8-20-14/h5-6,11-12H,1-4,7-10H2,(H,17,18)/t22-/m0/s1.
What are the key properties of N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide?
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide has a molecular weight of 323.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide is sourced from PubChem (CID 95761007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).