(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide

C21H22BrNO3S — CID 6586828

IUPAC(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22BrNO3S/c1-16-5-7-17(8-6-16)9-10-21(24)23(20-11-12-27(25,26)15-20)14-18-3-2-4-19(22)13-18/h2-10,13,20H,11-12,14-15H2,1H3/b10-9+/t20-/m0/s1
InChIKeyYVCZWZIKPBNGDI-XTXLJPNXSA-N
MW448.38 g/mol
LogP3.99
Rot. Bonds5

About (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 6586828) has the molecular formula C21H22BrNO3S and a molecular weight of 448.38 g/mol. Its IUPAC name is (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID6586828
Molecular FormulaC21H22BrNO3S
Molecular Weight448.38 g/mol
Exact Mass447.05
IUPAC Name(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22BrNO3S/c1-16-5-7-17(8-6-16)9-10-21(24)23(20-11-12-27(25,26)15-20)14-18-3-2-4-19(22)13-18/h2-10,13,20H,11-12,14-15H2,1H3/b10-9+/t20-/m0/s1
InChIKeyYVCZWZIKPBNGDI-XTXLJPNXSA-N
XLogP3.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.99
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-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 2045077
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
(Z)-N-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 18818254
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide (CID 6586828) is (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is YVCZWZIKPBNGDI-XTXLJPNXSA-N. The full InChI is InChI=1S/C21H22BrNO3S/c1-16-5-7-17(8-6-16)9-10-21(24)23(20-11-12-27(25,26)15-20)14-18-3-2-4-19(22)13-18/h2-10,13,20H,11-12,14-15H2,1H3/b10-9+/t20-/m0/s1.
What are the key properties of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 448.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6586828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).