dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate

C17H22N2O6S — CID 25146285

IUPACdimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate
SMILESCCCNS(=O)(=O)c1ccc(N/C=C(/C=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C17H22N2O6S/c1-4-11-19-26(22,23)15-8-6-14(7-9-15)18-12-13(17(21)25-3)5-10-16(20)24-2/h5-10,12,18-19H,4,11H2,1-3H3/b10-5+,13-12-
InChIKeyGGNCIGBXNLXGNX-QCTORNHGSA-N
MW382.44 g/mol
LogP1.57
Rot. Bonds9

About dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate

dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate (PubChem CID 25146285) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate
PubChem CID25146285
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namedimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate
SMILESCCCNS(=O)(=O)c1ccc(N/C=C(/C=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C17H22N2O6S/c1-4-11-19-26(22,23)15-8-6-14(7-9-15)18-12-13(17(21)25-3)5-10-16(20)24-2/h5-10,12,18-19H,4,11H2,1-3H3/b10-5+,13-12-
InChIKeyGGNCIGBXNLXGNX-QCTORNHGSA-N
XLogP1.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E,4Z)-4-[[4-(benzylsulfamoyl)anilino]methylidene]pent-2-enedioate
CID 25146089
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
CID 4932992
N-[4-(propylsulfamoyl)phenyl]pentanamide
CID 17321429
N-[4-[[4-(propylsulfamoyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2134216
4-(methanesulfonamido)-N-propylbenzenesulfonamide
CID 6458395
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
3-(4-fluorophenyl)-N-[4-(propylsulfamoyl)phenyl]prop-2-enamide
CID 4932632
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
2,2,2-trichloro-N-[4-(propylsulfamoyl)phenyl]acetamide
CID 17320825
4-(1-aminopentan-2-ylamino)-N-propylbenzenesulfonamide
CID 65193254
4-[(1-methoxy-3-methylbutan-2-yl)amino]-N-propylbenzenesulfonamide
CID 65048491
N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168607187

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate (CID 25146285) is dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate is CCCNS(=O)(=O)c1ccc(N/C=C(/C=C/C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate?
The InChIKey is GGNCIGBXNLXGNX-QCTORNHGSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-4-11-19-26(22,23)15-8-6-14(7-9-15)18-12-13(17(21)25-3)5-10-16(20)24-2/h5-10,12,18-19H,4,11H2,1-3H3/b10-5+,13-12-.
What are the key properties of dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate has a molecular weight of 382.44 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[[4-(propylsulfamoyl)anilino]methylidene]pent-2-enedioate is sourced from PubChem (CID 25146285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).