(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide

C22H21FN2O4S2 — CID 46565175

IUPAC(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NC(c2ccc(F)cc2)c2cccs2)ccc1OC
InChIInChI=1S/C22H21FN2O4S2/c1-24-31(27,28)20-14-15(5-11-18(20)29-2)6-12-21(26)25-22(19-4-3-13-30-19)16-7-9-17(23)10-8-16/h3-14,22,24H,1-2H3,(H,25,26)/b12-6+
InChIKeyJRFKEEFRHCNIKG-WUXMJOGZSA-N
MW460.55 g/mol
LogP3.72
Rot. Bonds8

About (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 46565175) has the molecular formula C22H21FN2O4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID46565175
Molecular FormulaC22H21FN2O4S2
Molecular Weight460.55 g/mol
Exact Mass460.09
IUPAC Name(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NC(c2ccc(F)cc2)c2cccs2)ccc1OC
InChIInChI=1S/C22H21FN2O4S2/c1-24-31(27,28)20-14-15(5-11-18(20)29-2)6-12-21(26)25-22(19-4-3-13-30-19)16-7-9-17(23)10-8-16/h3-14,22,24H,1-2H3,(H,25,26)/b12-6+
InChIKeyJRFKEEFRHCNIKG-WUXMJOGZSA-N
XLogP3.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]prop-2-enamide
CID 40984860
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 46565118
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46565152
(E)-3-(4-fluorophenyl)-N-[(R)-phenyl(thiophen-2-yl)methyl]prop-2-enamide
CID 8853725
(E)-3-(3,4-dimethoxyphenyl)-N-[thiophen-2-yl(thiophen-3-yl)methyl]prop-2-enamide
CID 119104226
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46449714
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 56536824
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482
(E)-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2664210
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498249
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide (CID 46565175) is (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1cc(/C=C/C(=O)NC(c2ccc(F)cc2)c2cccs2)ccc1OC.
What is the InChIKey of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is JRFKEEFRHCNIKG-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H21FN2O4S2/c1-24-31(27,28)20-14-15(5-11-18(20)29-2)6-12-21(26)25-22(19-4-3-13-30-19)16-7-9-17(23)10-8-16/h3-14,22,24H,1-2H3,(H,25,26)/b12-6+.
What are the key properties of (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 460.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46565175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).