(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide

C23H25Cl2NO3S — CID 6586066

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
SMILESCC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25Cl2NO3S/c1-16(2)18-5-3-17(4-6-18)14-26(21-11-12-30(28,29)15-21)23(27)10-8-19-7-9-20(24)13-22(19)25/h3-10,13,16,21H,11-12,14-15H2,1-2H3/b10-8+/t21-/m0/s1
InChIKeyBBOAOUIQFRWEGW-DJGBTNNQSA-N
MW466.43 g/mol
LogP5.35
Rot. Bonds6

About (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 6586066) has the molecular formula C23H25Cl2NO3S and a molecular weight of 466.43 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
PubChem CID6586066
Molecular FormulaC23H25Cl2NO3S
Molecular Weight466.43 g/mol
Exact Mass465.09
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
SMILESCC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25Cl2NO3S/c1-16(2)18-5-3-17(4-6-18)14-26(21-11-12-30(28,29)15-21)23(27)10-8-19-7-9-20(24)13-22(19)25/h3-10,13,16,21H,11-12,14-15H2,1-2H3/b10-8+/t21-/m0/s1
InChIKeyBBOAOUIQFRWEGW-DJGBTNNQSA-N
XLogP5.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.35
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

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-ethylphenyl)methyl]prop-2-enamide
CID 6579263
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6585983
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 3851248
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18817930
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide (CID 6586066) is (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide is CC(C)c1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
The InChIKey is BBOAOUIQFRWEGW-DJGBTNNQSA-N. The full InChI is InChI=1S/C23H25Cl2NO3S/c1-16(2)18-5-3-17(4-6-18)14-26(21-11-12-30(28,29)15-21)23(27)10-8-19-7-9-20(24)13-22(19)25/h3-10,13,16,21H,11-12,14-15H2,1-2H3/b10-8+/t21-/m0/s1.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 466.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6586066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).