(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide

C15H17Cl2NO3S — CID 42929616

IUPAC(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17Cl2NO3S/c1-2-18(13-7-8-22(20,21)10-13)15(19)6-3-11-9-12(16)4-5-14(11)17/h3-6,9,13H,2,7-8,10H2,1H3/b6-3+
InChIKeyAQZLGNQIYPLIRL-ZZXKWVIFSA-N
MW362.28 g/mol
LogP3.04
Rot. Bonds4

About (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide (PubChem CID 42929616) has the molecular formula C15H17Cl2NO3S and a molecular weight of 362.28 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
PubChem CID42929616
Molecular FormulaC15H17Cl2NO3S
Molecular Weight362.28 g/mol
Exact Mass361.03
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
SMILESCCN(C(=O)/C=C/c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17Cl2NO3S/c1-2-18(13-7-8-22(20,21)10-13)15(19)6-3-11-9-12(16)4-5-14(11)17/h3-6,9,13H,2,7-8,10H2,1H3/b6-3+
InChIKeyAQZLGNQIYPLIRL-ZZXKWVIFSA-N
XLogP3.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586066
3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 3599462
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6585983
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylprop-2-enamide
CID 92519358
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide (CID 42929616) is (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide is CCN(C(=O)/C=C/c1cc(Cl)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide?
The InChIKey is AQZLGNQIYPLIRL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H17Cl2NO3S/c1-2-18(13-7-8-22(20,21)10-13)15(19)6-3-11-9-12(16)4-5-14(11)17/h3-6,9,13H,2,7-8,10H2,1H3/b6-3+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide has a molecular weight of 362.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 42929616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).