3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide

C26H29N3O5S — CID 5044327

IUPAC3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OCCC(C)C
InChIInChI=1S/C26H29N3O5S/c1-19(2)15-17-34-23-13-7-20(18-24(23)33-3)8-14-26(30)28-21-9-11-22(12-10-21)35(31,32)29-25-6-4-5-16-27-25/h4-14,16,18-19H,15,17H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyPJSLHLQRVZDBCQ-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.97
Rot. Bonds11

About 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide

3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 5044327) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID5044327
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OCCC(C)C
InChIInChI=1S/C26H29N3O5S/c1-19(2)15-17-34-23-13-7-20(18-24(23)33-3)8-14-26(30)28-21-9-11-22(12-10-21)35(31,32)29-25-6-4-5-16-27-25/h4-14,16,18-19H,15,17H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyPJSLHLQRVZDBCQ-UHFFFAOYSA-N
XLogP4.97
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678
3-(2-methoxyphenyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 4684839
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
CID 19185149
3-(2,4-dimethoxyphenyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 5044633
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1189511
N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 3319250
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1307399
(E)-3-(3-methoxy-4-propoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953593

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 5044327) is 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OCCC(C)C.
What is the InChIKey of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is PJSLHLQRVZDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-19(2)15-17-34-23-13-7-20(18-24(23)33-3)8-14-26(30)28-21-9-11-22(12-10-21)35(31,32)29-25-6-4-5-16-27-25/h4-14,16,18-19H,15,17H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide?
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 495.60 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 5044327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).