3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide

C16H18Cl2N2O4S — CID 72687144

IUPAC3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H18Cl2N2O4S/c1-11(16(22)20-6-8-25(23,24)9-7-20)19-15(21)5-3-12-2-4-13(17)14(18)10-12/h2-5,10-11H,6-9H2,1H3,(H,19,21)
InChIKeyOINDQGKSXIGCSQ-UHFFFAOYSA-N
MW405.30 g/mol
LogP1.77
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide (PubChem CID 72687144) has the molecular formula C16H18Cl2N2O4S and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide
PubChem CID72687144
Molecular FormulaC16H18Cl2N2O4S
Molecular Weight405.30 g/mol
Exact Mass404.04
IUPAC Name3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H18Cl2N2O4S/c1-11(16(22)20-6-8-25(23,24)9-7-20)19-15(21)5-3-12-2-4-13(17)14(18)10-12/h2-5,10-11H,6-9H2,1H3,(H,19,21)
InChIKeyOINDQGKSXIGCSQ-UHFFFAOYSA-N
XLogP1.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-3-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772179
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528
N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 3301196
3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide
CID 1221544
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884397
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
(Z)-3-(3-methoxyphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]prop-2-enamide
CID 97435389

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide (CID 72687144) is 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide is CC(NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide?
The InChIKey is OINDQGKSXIGCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4S/c1-11(16(22)20-6-8-25(23,24)9-7-20)19-15(21)5-3-12-2-4-13(17)14(18)10-12/h2-5,10-11H,6-9H2,1H3,(H,19,21).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide has a molecular weight of 405.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide is sourced from PubChem (CID 72687144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).