(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide

C22H21NO3S2 — CID 9180498

IUPAC(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H21NO3S2/c1-17-9-11-18(12-10-17)13-14-21(24)23-16-20(19-6-3-2-4-7-19)28(25,26)22-8-5-15-27-22/h2-15,20H,16H2,1H3,(H,23,24)/b14-13+/t20-/m0/s1
InChIKeyKEWDJUFCGHGDED-AIGDTVQASA-N
MW411.55 g/mol
LogP4.40
Rot. Bonds7

About (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide

(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide (PubChem CID 9180498) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
PubChem CID9180498
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Name(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H21NO3S2/c1-17-9-11-18(12-10-17)13-14-21(24)23-16-20(19-6-3-2-4-7-19)28(25,26)22-8-5-15-27-22/h2-15,20H,16H2,1H3,(H,23,24)/b14-13+/t20-/m0/s1
InChIKeyKEWDJUFCGHGDED-AIGDTVQASA-N
XLogP4.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.40
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)-3-phenyl-N-[(2R)-2-pyridin-3-yl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide
CID 9152454
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107
N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181313
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N'-cyclopropyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9181764
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181348
4-fluoro-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649058
2-phenoxy-N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9180474
dimethyl-[3-[[2-oxo-2-[[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]amino]acetyl]amino]propyl]azanium
CID 9180999
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181381

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide (CID 9180498) is (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
The InChIKey is KEWDJUFCGHGDED-AIGDTVQASA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-17-9-11-18(12-10-17)13-14-21(24)23-16-20(19-6-3-2-4-7-19)28(25,26)22-8-5-15-27-22/h2-15,20H,16H2,1H3,(H,23,24)/b14-13+/t20-/m0/s1.
What are the key properties of (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide has a molecular weight of 411.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]prop-2-enamide is sourced from PubChem (CID 9180498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).