(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide

C19H17F2N3O4S — CID 56536824

IUPAC(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)ccc1OC
InChIInChI=1S/C19H17F2N3O4S/c1-23-29(26,27)18-9-12(3-7-17(18)28-2)4-8-19(25)24-16(11-22)14-6-5-13(20)10-15(14)21/h3-10,16,23H,1-2H3,(H,24,25)/b8-4+
InChIKeyCBNRSIXACKEQHQ-XBXARRHUSA-N
MW421.43 g/mol
LogP2.28
Rot. Bonds7

About (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 56536824) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID56536824
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)ccc1OC
InChIInChI=1S/C19H17F2N3O4S/c1-23-29(26,27)18-9-12(3-7-17(18)28-2)4-8-19(25)24-16(11-22)14-6-5-13(20)10-15(14)21/h3-10,16,23H,1-2H3,(H,24,25)/b8-4+
InChIKeyCBNRSIXACKEQHQ-XBXARRHUSA-N
XLogP2.28
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.28
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-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56536847
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56537280
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56584569
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498249
N-[cyano-(2,4-difluorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 56537296
(E)-N-(3-ethoxypropyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46798919
5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55965025
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55526444
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456

Frequently Asked Questions

What is the IUPAC name of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide (CID 56536824) is (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1cc(/C=C/C(=O)NC(C#N)c2ccc(F)cc2F)ccc1OC.
What is the InChIKey of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is CBNRSIXACKEQHQ-XBXARRHUSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c1-23-29(26,27)18-9-12(3-7-17(18)28-2)4-8-19(25)24-16(11-22)14-6-5-13(20)10-15(14)21/h3-10,16,23H,1-2H3,(H,24,25)/b8-4+.
What are the key properties of (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 421.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[cyano-(2,4-difluorophenyl)methyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 56536824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).