methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate

C16H19N3O5S — CID 17161249

IUPACmethyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H19N3O5S/c1-23-16(20)12(9-17)10-18-13-4-6-15(7-5-13)25(21,22)19-11-14-3-2-8-24-14/h4-7,10,14,18-19H,2-3,8,11H2,1H3/b12-10+
InChIKeyXFGCJTUXOMLVRS-ZRDIBKRKSA-N
MW365.41 g/mol
LogP1.14
Rot. Bonds7

About methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate (PubChem CID 17161249) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate
PubChem CID17161249
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Namemethyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H19N3O5S/c1-23-16(20)12(9-17)10-18-13-4-6-15(7-5-13)25(21,22)19-11-14-3-2-8-24-14/h4-7,10,14,18-19H,2-3,8,11H2,1H3/b12-10+
InChIKeyXFGCJTUXOMLVRS-ZRDIBKRKSA-N
XLogP1.14
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate (CID 17161249) is methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate is COC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate?
The InChIKey is XFGCJTUXOMLVRS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-23-16(20)12(9-17)10-18-13-4-6-15(7-5-13)25(21,22)19-11-14-3-2-8-24-14/h4-7,10,14,18-19H,2-3,8,11H2,1H3/b12-10+.
What are the key properties of methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate has a molecular weight of 365.41 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 17161249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).