3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

C25H28N4O4S — CID 2792103

IUPAC3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H28N4O4S/c1-4-5-16-33-22-11-6-20(7-12-22)8-15-25(30)28-21-9-13-23(14-10-21)34(31,32)29-24-17-18(2)26-19(3)27-24/h6-15,17H,4-5,16H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyORYOJZJOCJYNAE-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.73
Rot. Bonds10

About 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide

3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 2792103) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID2792103
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H28N4O4S/c1-4-5-16-33-22-11-6-20(7-12-22)8-15-25(30)28-21-9-13-23(14-10-21)34(31,32)29-24-17-18(2)26-19(3)27-24/h6-15,17H,4-5,16H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyORYOJZJOCJYNAE-UHFFFAOYSA-N
XLogP4.73
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1317013
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 4194050
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-(2-propoxyphenyl)prop-2-enamide
CID 4089233
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 2443855
3-(2,6-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4085162
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227042
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1312196
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 19206507
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
CID 19185149

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide (CID 2792103) is 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is CCCCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is ORYOJZJOCJYNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-4-5-16-33-22-11-6-20(7-12-22)8-15-25(30)28-21-9-13-23(14-10-21)34(31,32)29-24-17-18(2)26-19(3)27-24/h6-15,17H,4-5,16H2,1-3H3,(H,28,30)(H,26,27,29).
What are the key properties of 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide?
3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 480.59 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 2792103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).