(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide

C27H31N3O3S — CID 155522805

IUPAC(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1
InChIInChI=1S/C27H31N3O3S/c1-22-12-15-25(16-13-22)30-34(32,33)26-11-6-9-23(20-26)8-4-2-3-5-19-29-27(31)17-14-24-10-7-18-28-21-24/h6-7,9-18,20-21,30H,2-5,8,19H2,1H3,(H,29,31)/b17-14+
InChIKeyFBBDOLGUFRJFPZ-SAPNQHFASA-N
MW477.63 g/mol
LogP5.12
Rot. Bonds12

About (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155522805) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155522805
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1
InChIInChI=1S/C27H31N3O3S/c1-22-12-15-25(16-13-22)30-34(32,33)26-11-6-9-23(20-26)8-4-2-3-5-19-29-27(31)17-14-24-10-7-18-28-21-24/h6-7,9-18,20-21,30H,2-5,8,19H2,1H3,(H,29,31)/b17-14+
InChIKeyFBBDOLGUFRJFPZ-SAPNQHFASA-N
XLogP5.12
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (CID 155522805) is (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1.
What is the InChIKey of (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is FBBDOLGUFRJFPZ-SAPNQHFASA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-22-12-15-25(16-13-22)30-34(32,33)26-11-6-9-23(20-26)8-4-2-3-5-19-29-27(31)17-14-24-10-7-18-28-21-24/h6-7,9-18,20-21,30H,2-5,8,19H2,1H3,(H,29,31)/b17-14+.
What are the key properties of (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 477.63 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155522805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).