(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide

C20H23NO5S — CID 110410836

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)/C(C)=C/c2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5S/c1-15(13-16-7-5-4-6-8-16)20(22)21-11-12-27(23,24)17-9-10-18(25-2)19(14-17)26-3/h4-10,13-14H,11-12H2,1-3H3,(H,21,22)/b15-13+
InChIKeyGBYUZCNRTCQYKW-FYWRMAATSA-N
MW389.47 g/mol
LogP2.70
Rot. Bonds8

About (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide

(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide (PubChem CID 110410836) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide
PubChem CID110410836
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)/C(C)=C/c2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5S/c1-15(13-16-7-5-4-6-8-16)20(22)21-11-12-27(23,24)17-9-10-18(25-2)19(14-17)26-3/h4-10,13-14H,11-12H2,1-3H3,(H,21,22)/b15-13+
InChIKeyGBYUZCNRTCQYKW-FYWRMAATSA-N
XLogP2.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide (CID 110410836) is (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide is COc1ccc(S(=O)(=O)CCNC(=O)/C(C)=C/c2ccccc2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide?
The InChIKey is GBYUZCNRTCQYKW-FYWRMAATSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15(13-16-7-5-4-6-8-16)20(22)21-11-12-27(23,24)17-9-10-18(25-2)19(14-17)26-3/h4-10,13-14H,11-12H2,1-3H3,(H,21,22)/b15-13+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide?
(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide has a molecular weight of 389.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 110410836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).