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

C27H31N3O3S — CID 155527509

IUPAC(E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1
InChIInChI=1S/C27H31N3O3S/c1-22-9-6-13-25(19-22)30-34(32,33)26-14-7-11-23(20-26)10-4-2-3-5-18-29-27(31)16-15-24-12-8-17-28-21-24/h6-9,11-17,19-21,30H,2-5,10,18H2,1H3,(H,29,31)/b16-15+
InChIKeyTVKUSXOOTBFOCE-FOCLMDBBSA-N
MW477.63 g/mol
LogP5.12
Rot. Bonds12

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

(E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155527509) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155527509
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1
InChIInChI=1S/C27H31N3O3S/c1-22-9-6-13-25(19-22)30-34(32,33)26-14-7-11-23(20-26)10-4-2-3-5-18-29-27(31)16-15-24-12-8-17-28-21-24/h6-9,11-17,19-21,30H,2-5,10,18H2,1H3,(H,29,31)/b16-15+
InChIKeyTVKUSXOOTBFOCE-FOCLMDBBSA-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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Related Compounds

(E)-N-[3-[3-(phenylsulfamoyl)phenyl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 155524021
(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565
(E)-N-[5-[4-(phenylsulfamoyl)phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155540057
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(E)-N-[6-[methyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 46235692
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
(E)-N-[2-(3-prop-2-enoxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 20701388
(E)-N-[2-[3-[2-oxo-2-(propylamino)ethoxy]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 20701411
(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (CID 155527509) is (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is Cc1cccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1.
What is the InChIKey of (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is TVKUSXOOTBFOCE-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-22-9-6-13-25(19-22)30-34(32,33)26-14-7-11-23(20-26)10-4-2-3-5-18-29-27(31)16-15-24-12-8-17-28-21-24/h6-9,11-17,19-21,30H,2-5,10,18H2,1H3,(H,29,31)/b16-15+.
What are the key properties of (E)-N-[6-[3-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-[3-[(3-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-[(3-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155527509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).