(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

C24H28BrNO3S — CID 2045077

IUPAC(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H28BrNO3S/c1-24(2,3)20-10-7-18(8-11-20)9-12-23(27)26(22-13-14-30(28,29)17-22)16-19-5-4-6-21(25)15-19/h4-12,15,22H,13-14,16-17H2,1-3H3/b12-9+/t22-/m1/s1
InChIKeySGXGXZZSKDQGHI-RUCTVCJSSA-N
MW490.46 g/mol
LogP4.98
Rot. Bonds5

About (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide

(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (PubChem CID 2045077) has the molecular formula C24H28BrNO3S and a molecular weight of 490.46 g/mol. Its IUPAC name is (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
PubChem CID2045077
Molecular FormulaC24H28BrNO3S
Molecular Weight490.46 g/mol
Exact Mass489.10
IUPAC Name(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H28BrNO3S/c1-24(2,3)20-10-7-18(8-11-20)9-12-23(27)26(22-13-14-30(28,29)17-22)16-19-5-4-6-21(25)15-19/h4-12,15,22H,13-14,16-17H2,1-3H3/b12-9+/t22-/m1/s1
InChIKeySGXGXZZSKDQGHI-RUCTVCJSSA-N
XLogP4.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.98
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-(4-methylphenyl)prop-2-enamide
CID 6586828
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42944061
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
(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-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41027288

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide (CID 2045077) is (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is CC(C)(C)c1ccc(/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]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
The InChIKey is SGXGXZZSKDQGHI-RUCTVCJSSA-N. The full InChI is InChI=1S/C24H28BrNO3S/c1-24(2,3)20-10-7-18(8-11-20)9-12-23(27)26(22-13-14-30(28,29)17-22)16-19-5-4-6-21(25)15-19/h4-12,15,22H,13-14,16-17H2,1-3H3/b12-9+/t22-/m1/s1.
What are the key properties of (E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide?
(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide has a molecular weight of 490.46 g/mol, XLogP of 4.98, 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]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide is sourced from PubChem (CID 2045077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).