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

C21H22ClNO4S — CID 3753374

IUPACN-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO4S/c1-27-20-8-5-16(6-9-20)7-10-21(24)23(19-11-12-28(25,26)15-19)14-17-3-2-4-18(22)13-17/h2-10,13,19H,11-12,14-15H2,1H3
InChIKeyUCTIGZCRCMRPEM-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.58
Rot. Bonds6

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

N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 3753374) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID3753374
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22ClNO4S/c1-27-20-8-5-16(6-9-20)7-10-21(24)23(19-11-12-28(25,26)15-19)14-17-3-2-4-18(22)13-17/h2-10,13,19H,11-12,14-15H2,1H3
InChIKeyUCTIGZCRCMRPEM-UHFFFAOYSA-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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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6585983
(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 6586828
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(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
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide (CID 3753374) is N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is UCTIGZCRCMRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-27-20-8-5-16(6-9-20)7-10-21(24)23(19-11-12-28(25,26)15-19)14-17-3-2-4-18(22)13-17/h2-10,13,19H,11-12,14-15H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide?
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)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 N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3753374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).