(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H18ClNO4S — CID 95329104

IUPAC(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[S@](=O)Cc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4S/c1-12(25(22)11-13-3-2-4-14(19)9-13)18(21)20-15-5-6-16-17(10-15)24-8-7-23-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-,25-/m1/s1
InChIKeySEHLNHLCQAWVRC-XELLLNAOSA-N
MW379.87 g/mol
LogP3.39
Rot. Bonds5

About (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 95329104) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID95329104
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[S@](=O)Cc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4S/c1-12(25(22)11-13-3-2-4-14(19)9-13)18(21)20-15-5-6-16-17(10-15)24-8-7-23-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-,25-/m1/s1
InChIKeySEHLNHLCQAWVRC-XELLLNAOSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56923008
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide
CID 95593604
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
CID 95569960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
CID 60606136
(2S)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599447
2-[(3-chlorophenyl)methylcarbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110615523
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86960863
1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27525747
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 95329104) is (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)[S@](=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is SEHLNHLCQAWVRC-XELLLNAOSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-12(25(22)11-13-3-2-4-14(19)9-13)18(21)20-15-5-6-16-17(10-15)24-8-7-23-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-,25-/m1/s1.
What are the key properties of (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 379.87 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 95329104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).