3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide

C19H17Cl2NO3S — CID 2914040

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO3S/c20-15-4-3-14(16(21)10-15)11-26-8-7-22-19(23)6-2-13-1-5-17-18(9-13)25-12-24-17/h1-6,9-10H,7-8,11-12H2,(H,22,23)
InChIKeyMOVANOMCMSQBSO-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.78
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide (PubChem CID 2914040) has the molecular formula C19H17Cl2NO3S and a molecular weight of 410.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide
PubChem CID2914040
Molecular FormulaC19H17Cl2NO3S
Molecular Weight410.32 g/mol
Exact Mass409.03
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2NO3S/c20-15-4-3-14(16(21)10-15)11-26-8-7-22-19(23)6-2-13-1-5-17-18(9-13)25-12-24-17/h1-6,9-10H,7-8,11-12H2,(H,22,23)
InChIKeyMOVANOMCMSQBSO-UHFFFAOYSA-N
XLogP4.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8744549
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957735
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 51604937
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide (CID 2914040) is 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
The InChIKey is MOVANOMCMSQBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3S/c20-15-4-3-14(16(21)10-15)11-26-8-7-22-19(23)6-2-13-1-5-17-18(9-13)25-12-24-17/h1-6,9-10H,7-8,11-12H2,(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide has a molecular weight of 410.32 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide is sourced from PubChem (CID 2914040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).