ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate

C19H19N3O5S — CID 8811221

IUPACethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-3-27-19(23)14(12-20)13-21-16-5-4-6-18(11-16)28(24,25)22-15-7-9-17(26-2)10-8-15/h4-11,13,21-22H,3H2,1-2H3/b14-13+
InChIKeyMKBWQOLZLQGRFS-BUHFOSPRSA-N
MW401.44 g/mol
LogP2.88
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate (PubChem CID 8811221) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
PubChem CID8811221
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-3-27-19(23)14(12-20)13-21-16-5-4-6-18(11-16)28(24,25)22-15-7-9-17(26-2)10-8-15/h4-11,13,21-22H,3H2,1-2H3/b14-13+
InChIKeyMKBWQOLZLQGRFS-BUHFOSPRSA-N
XLogP2.88
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.88
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

ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8811209
ethyl N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 7908123
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
2-(carbamoylamino)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 18168699

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate (CID 8811221) is ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate?
The InChIKey is MKBWQOLZLQGRFS-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-19(23)14(12-20)13-21-16-5-4-6-18(11-16)28(24,25)22-15-7-9-17(26-2)10-8-15/h4-11,13,21-22H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate has a molecular weight of 401.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate is sourced from PubChem (CID 8811221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).