(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide

C28H33N3O3S — CID 155564947

IUPAC(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1
InChIInChI=1S/C28H33N3O3S/c1-22-13-14-23(2)27(19-22)31-35(33,34)26-12-7-10-24(20-26)9-5-3-4-6-18-30-28(32)16-15-25-11-8-17-29-21-25/h7-8,10-17,19-21,31H,3-6,9,18H2,1-2H3,(H,30,32)/b16-15+
InChIKeyFZAMHOXRYAZRLY-FOCLMDBBSA-N
MW491.66 g/mol
LogP5.43
Rot. Bonds12

About (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155564947) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155564947
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1
InChIInChI=1S/C28H33N3O3S/c1-22-13-14-23(2)27(19-22)31-35(33,34)26-12-7-10-24(20-26)9-5-3-4-6-18-30-28(32)16-15-25-11-8-17-29-21-25/h7-8,10-17,19-21,31H,3-6,9,18H2,1-2H3,(H,30,32)/b16-15+
InChIKeyFZAMHOXRYAZRLY-FOCLMDBBSA-N
XLogP5.43
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.43
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-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (CID 155564947) is (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccc(C)c(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)c1.
What is the InChIKey of (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is FZAMHOXRYAZRLY-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-22-13-14-23(2)27(19-22)31-35(33,34)26-12-7-10-24(20-26)9-5-3-4-6-18-30-28(32)16-15-25-11-8-17-29-21-25/h7-8,10-17,19-21,31H,3-6,9,18H2,1-2H3,(H,30,32)/b16-15+.
What are the key properties of (E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 491.66 g/mol, XLogP of 5.43, 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-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155564947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).