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

C32H33N3O4S — CID 155543775

IUPAC(E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C32H33N3O4S/c36-32(21-16-27-12-9-22-33-25-27)34-23-7-2-1-4-10-26-11-8-15-31(24-26)40(37,38)35-28-17-19-30(20-18-28)39-29-13-5-3-6-14-29/h3,5-6,8-9,11-22,24-25,35H,1-2,4,7,10,23H2,(H,34,36)/b21-16+
InChIKeyDCLCUUUBOFUPIF-LTGZKZEYSA-N
MW555.70 g/mol
LogP6.61
Rot. Bonds14

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

(E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155543775) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155543775
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC Name(E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C32H33N3O4S/c36-32(21-16-27-12-9-22-33-25-27)34-23-7-2-1-4-10-26-11-8-15-31(24-26)40(37,38)35-28-17-19-30(20-18-28)39-29-13-5-3-6-14-29/h3,5-6,8-9,11-22,24-25,35H,1-2,4,7,10,23H2,(H,34,36)/b21-16+
InChIKeyDCLCUUUBOFUPIF-LTGZKZEYSA-N
XLogP6.61
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4-Ethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-pyridin-3-yl-acetamide
CID 1085939
2-[4-(Benzyl-methyl-sulfamoyl)-phenoxy]-N-pyridin-3-ylmethyl-acetamide
CID 1092926
2-Fluoro-N-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1164937
2-[Benzenesulfonyl-(2-methoxy-phenyl)-amino]-N-(4-pyridin-4-ylmethyl-phenyl)-acetamide
CID 1166448
2-[4-(phenylsulfamoyl)phenoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 1243342
2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 1266229
2-(4-{[(4-ethoxyphenyl)amino]sulfonyl}phenoxy)-N-(4-pyridinylmethyl)acetamide
CID 2225828
2-(4-{[(4-methylphenyl)amino]sulfonyl}phenoxy)-N-(3-pyridinylmethyl)acetamide
CID 2240603
2-(4-{[(2-methylphenyl)amino]sulfonyl}phenoxy)-N-(3-pyridinylmethyl)acetamide
CID 2711914
2-[4-(1-Phenyl-ethylsulfamoyl)-phenoxy]-N-pyridin-3-ylmethyl-acetamide
CID 3154359
3-[(4-methoxyphenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 9414554
4-{Isonicotinoyl[(4-methylphenyl)sulfonyl]amino}phenyl isonicotinate
CID 12005451

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (CID 155543775) is (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is DCLCUUUBOFUPIF-LTGZKZEYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c36-32(21-16-27-12-9-22-33-25-27)34-23-7-2-1-4-10-26-11-8-15-31(24-26)40(37,38)35-28-17-19-30(20-18-28)39-29-13-5-3-6-14-29/h3,5-6,8-9,11-22,24-25,35H,1-2,4,7,10,23H2,(H,34,36)/b21-16+.
What are the key properties of (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 555.70 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[3-[(4-phenoxyphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155543775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).