(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide

C18H18ClNO4S — CID 95569960

IUPAC(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
SMILESC[C@H](C(=O)Nc1ccccc1)[S@](=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO4S/c1-12(18(21)20-14-5-3-2-4-6-14)25(22)11-13-9-15(19)17-16(10-13)23-7-8-24-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-,25-/m1/s1
InChIKeyBRNNOXLGFGIITN-XELLLNAOSA-N
MW379.87 g/mol
LogP3.39
Rot. Bonds5

About (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide

(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide (PubChem CID 95569960) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
PubChem CID95569960
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide
SMILESC[C@H](C(=O)Nc1ccccc1)[S@](=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO4S/c1-12(18(21)20-14-5-3-2-4-6-14)25(22)11-13-9-15(19)17-16(10-13)23-7-8-24-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,20,21)/t12-,25-/m1/s1
InChIKeyBRNNOXLGFGIITN-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

Analyze (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
CID 56807836
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
(2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide
CID 24655180
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
(2R)-N-phenyl-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330395
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide?
The IUPAC name of (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide (CID 95569960) is (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide is C[C@H](C(=O)Nc1ccccc1)[S@](=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide?
The InChIKey is BRNNOXLGFGIITN-XELLLNAOSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-12(18(21)20-14-5-3-2-4-6-14)25(22)11-13-9-15(19)17-16(10-13)23-7-8-24-17/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)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide?
(2R)-2-[(R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide 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)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]-N-phenylpropanamide is sourced from PubChem (CID 95569960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).