N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide

C17H16N4O3S — CID 118731917

IUPACN-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide
SMILESC/C(=N\NC(=O)CC#N)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-13(19-20-17(22)11-12-18)14-7-9-15(10-8-14)21-25(23,24)16-5-3-2-4-6-16/h2-10,21H,11H2,1H3,(H,20,22)/b19-13+
InChIKeyNIPWYPWDWPGHNC-CPNJWEJPSA-N
MW356.41 g/mol
LogP2.24
Rot. Bonds6

About N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide

N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide (PubChem CID 118731917) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide
PubChem CID118731917
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide
SMILESC/C(=N\NC(=O)CC#N)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-13(19-20-17(22)11-12-18)14-7-9-15(10-8-14)21-25(23,24)16-5-3-2-4-6-16/h2-10,21H,11H2,1H3,(H,20,22)/b19-13+
InChIKeyNIPWYPWDWPGHNC-CPNJWEJPSA-N
XLogP2.24
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide (CID 118731917) is N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide is C/C(=N\NC(=O)CC#N)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide?
The InChIKey is NIPWYPWDWPGHNC-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-13(19-20-17(22)11-12-18)14-7-9-15(10-8-14)21-25(23,24)16-5-3-2-4-6-16/h2-10,21H,11H2,1H3,(H,20,22)/b19-13+.
What are the key properties of N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide?
N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide has a molecular weight of 356.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(benzenesulfonamido)phenyl]ethylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 118731917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).