(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide

C20H23ClN2O4S — CID 9164717

IUPAC(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2cccc(Cl)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H23ClN2O4S/c1-14(16-6-5-7-17(21)13-16)22-20(24)11-9-15-8-10-18(27-4)19(12-15)28(25,26)23(2)3/h5-14H,1-4H3,(H,22,24)/b11-9+/t14-/m0/s1
InChIKeySTSVUXZOTBTHBI-MARXPDLDSA-N
MW422.93 g/mol
LogP3.49
Rot. Bonds7

About (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide

(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide (PubChem CID 9164717) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide
PubChem CID9164717
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2cccc(Cl)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H23ClN2O4S/c1-14(16-6-5-7-17(21)13-16)22-20(24)11-9-15-8-10-18(27-4)19(12-15)28(25,26)23(2)3/h5-14H,1-4H3,(H,22,24)/b11-9+/t14-/m0/s1
InChIKeySTSVUXZOTBTHBI-MARXPDLDSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9092725
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide
CID 86956047
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2,2-diphenylethyl)prop-2-enamide
CID 26795755
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9476999
(E)-N-[1-[3-(dimethylamino)-4-methoxyphenyl]ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 142190221
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2704705
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26881910
N-[(1S)-1-(3-bromophenyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 28557745
(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247103
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9106601
(E)-3-(2,6-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 28560821

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide (CID 9164717) is (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)c2cccc(Cl)c2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide?
The InChIKey is STSVUXZOTBTHBI-MARXPDLDSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-14(16-6-5-7-17(21)13-16)22-20(24)11-9-15-8-10-18(27-4)19(12-15)28(25,26)23(2)3/h5-14H,1-4H3,(H,22,24)/b11-9+/t14-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide?
(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 422.93 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 9164717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).