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

C23H26ClNO3S — CID 6586278

IUPAC(E)-3-(4-chlorophenyl)-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)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26ClNO3S/c1-17(2)20-8-3-19(4-9-20)15-25(22-13-14-29(27,28)16-22)23(26)12-7-18-5-10-21(24)11-6-18/h3-12,17,22H,13-16H2,1-2H3/b12-7+/t22-/m0/s1
InChIKeyTWPWVKFVWHJIPD-CGIBVWHJSA-N
MW431.99 g/mol
LogP4.69
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 6586278) has the molecular formula C23H26ClNO3S and a molecular weight of 431.99 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
PubChem CID6586278
Molecular FormulaC23H26ClNO3S
Molecular Weight431.99 g/mol
Exact Mass431.13
IUPAC Name(E)-3-(4-chlorophenyl)-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)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26ClNO3S/c1-17(2)20-8-3-19(4-9-20)15-25(22-13-14-29(27,28)16-22)23(26)12-7-18-5-10-21(24)11-6-18/h3-12,17,22H,13-16H2,1-2H3/b12-7+/t22-/m0/s1
InChIKeyTWPWVKFVWHJIPD-CGIBVWHJSA-N
XLogP4.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 54.69
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)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(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-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 18880205
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]prop-2-enamide
CID 6579263
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide (CID 6586278) is (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-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)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
The InChIKey is TWPWVKFVWHJIPD-CGIBVWHJSA-N. The full InChI is InChI=1S/C23H26ClNO3S/c1-17(2)20-8-3-19(4-9-20)15-25(22-13-14-29(27,28)16-22)23(26)12-7-18-5-10-21(24)11-6-18/h3-12,17,22H,13-16H2,1-2H3/b12-7+/t22-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 431.99 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6586278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).