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

C21H22ClNO4S — CID 6268657

IUPAC(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO4S/c1-27-19-9-6-16(7-10-19)14-23(18-12-13-28(25,26)15-18)21(24)11-8-17-4-2-3-5-20(17)22/h2-11,18H,12-15H2,1H3/b11-8+
InChIKeyBIJNKGRATXBXPH-DHZHZOJOSA-N
MW419.93 g/mol
LogP3.58
Rot. Bonds6

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

(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 6268657) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID6268657
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO4S/c1-27-19-9-6-16(7-10-19)14-23(18-12-13-28(25,26)15-18)21(24)11-8-17-4-2-3-5-20(17)22/h2-11,18H,12-15H2,1H3/b11-8+
InChIKeyBIJNKGRATXBXPH-DHZHZOJOSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 6268657) is (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is BIJNKGRATXBXPH-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-27-19-9-6-16(7-10-19)14-23(18-12-13-28(25,26)15-18)21(24)11-8-17-4-2-3-5-20(17)22/h2-11,18H,12-15H2,1H3/b11-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 419.93 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6268657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).