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

C19H19ClN2O3S — CID 3108759

IUPAC3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)CCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O3S/c1-13(14-2-7-17-18(12-14)25-10-9-24-17)21-22-19(23)8-11-26-16-5-3-15(20)4-6-16/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyKDMSPYYRLQWXMW-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.13
Rot. Bonds6

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

3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide (PubChem CID 3108759) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
PubChem CID3108759
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)CCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O3S/c1-13(14-2-7-17-18(12-14)25-10-9-24-17)21-22-19(23)8-11-26-16-5-3-15(20)4-6-16/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyKDMSPYYRLQWXMW-UHFFFAOYSA-N
XLogP4.13
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3355735
N,N'-bis[1-(4-chlorophenyl)ethylideneamino]butanediamide
CID 3140698
3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide
CID 3485730
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine
CID 19060154
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylsulfanylpropanamide
CID 94837920
2-(4-chlorophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 4646464
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
CID 6967321
2-(4-cyanophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9316629
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide (CID 3108759) is 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide is CC(=NNC(=O)CCSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide?
The InChIKey is KDMSPYYRLQWXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-13(14-2-7-17-18(12-14)25-10-9-24-17)21-22-19(23)8-11-26-16-5-3-15(20)4-6-16/h2-7,12H,8-11H2,1H3,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide?
3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide has a molecular weight of 390.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide is sourced from PubChem (CID 3108759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).