(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

C26H31N3O6S — CID 19185149

IUPAC(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIInChI=1S/C26H31N3O6S/c1-4-5-6-7-16-34-23-14-8-20(18-24(23)33-3)9-15-26(30)27-21-10-12-22(13-11-21)36(31,32)29-25-17-19(2)35-28-25/h8-15,17-18H,4-7,16H2,1-3H3,(H,27,30)(H,28,29)/b15-9+
InChIKeyMDXQUHJJKRZVLS-OQLLNIDSSA-N
MW513.62 g/mol
LogP5.40
Rot. Bonds13

About (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 19185149) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID19185149
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIInChI=1S/C26H31N3O6S/c1-4-5-6-7-16-34-23-14-8-20(18-24(23)33-3)9-15-26(30)27-21-10-12-22(13-11-21)36(31,32)29-25-17-19(2)35-28-25/h8-15,17-18H,4-7,16H2,1-3H3,(H,27,30)(H,28,29)/b15-9+
InChIKeyMDXQUHJJKRZVLS-OQLLNIDSSA-N
XLogP5.40
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 4194050
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
2-hexoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 4942054
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 5044327
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]decanamide
CID 19578382
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2071589

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide (CID 19185149) is (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide is CCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC.
What is the InChIKey of (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is MDXQUHJJKRZVLS-OQLLNIDSSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-4-5-6-7-16-34-23-14-8-20(18-24(23)33-3)9-15-26(30)27-21-10-12-22(13-11-21)36(31,32)29-25-17-19(2)35-28-25/h8-15,17-18H,4-7,16H2,1-3H3,(H,27,30)(H,28,29)/b15-9+.
What are the key properties of (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide?
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 513.62 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19185149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).