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

C27H31N3O3S — CID 155537916

IUPAC(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccccc1NS(=O)(=O)c1cccc(CCCCCCNC(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C27H31N3O3S/c1-22-10-5-6-15-26(22)30-34(32,33)25-14-8-12-23(20-25)11-4-2-3-7-19-29-27(31)17-16-24-13-9-18-28-21-24/h5-6,8-10,12-18,20-21,30H,2-4,7,11,19H2,1H3,(H,29,31)/b17-16+
InChIKeyIMZSPKOXCNAVIW-WUKNDPDISA-N
MW477.63 g/mol
LogP5.12
Rot. Bonds12

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

(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155537916) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155537916
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccccc1NS(=O)(=O)c1cccc(CCCCCCNC(=O)/C=C/c2cccnc2)c1
InChIInChI=1S/C27H31N3O3S/c1-22-10-5-6-15-26(22)30-34(32,33)25-14-8-12-23(20-25)11-4-2-3-7-19-29-27(31)17-16-24-13-9-18-28-21-24/h5-6,8-10,12-18,20-21,30H,2-4,7,11,19H2,1H3,(H,29,31)/b17-16+
InChIKeyIMZSPKOXCNAVIW-WUKNDPDISA-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

Stf-31
CID 984333
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N-(3-pyridyl)[3-(pyrrolidinylsulfonyl)phenyl]carboxamide
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N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
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N-(4-{[(pyridin-4-yl)methyl]sulfamoyl}phenyl)acetamide
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Sulfonamide deriv., 7i
CID 44520905
(E)-2-fluoro-3-[3-(N'-methylcarbamimidoyl)phenyl]-N-[4-(3-sulfamoyl-4-pyridinyl)phenyl]but-2-enamide
CID 44304970
(E)-N-[6-[3-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155549611
(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155564947
(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565
3-(piperidin-1-ylsulfonyl)-N-(pyridin-3-yl)benzamide
CID 812621

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (CID 155537916) is (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccccc1NS(=O)(=O)c1cccc(CCCCCCNC(=O)/C=C/c2cccnc2)c1.
What is the InChIKey of (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is IMZSPKOXCNAVIW-WUKNDPDISA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-22-10-5-6-15-26(22)30-34(32,33)25-14-8-12-23(20-25)11-4-2-3-7-19-29-27(31)17-16-24-13-9-18-28-21-24/h5-6,8-10,12-18,20-21,30H,2-4,7,11,19H2,1H3,(H,29,31)/b17-16+.
What are the key properties of (E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-[3-[(2-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-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155537916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).