4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C23H24N4O7S — CID 1118457

IUPAC4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1
InChIInChI=1S/C23H24N4O7S/c1-31-16-7-10-18(20(13-16)32-2)19(28)11-12-24-15-5-8-17(9-6-15)35(29,30)27-21-14-22(33-3)26-23(25-21)34-4/h5-14,24H,1-4H3,(H,25,26,27)
InChIKeyIDUOIXNYZAYMLY-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.12
Rot. Bonds11

About 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 1118457) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID1118457
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1
InChIInChI=1S/C23H24N4O7S/c1-31-16-7-10-18(20(13-16)32-2)19(28)11-12-24-15-5-8-17(9-6-15)35(29,30)27-21-14-22(33-3)26-23(25-21)34-4/h5-14,24H,1-4H3,(H,25,26,27)
InChIKeyIDUOIXNYZAYMLY-UHFFFAOYSA-N
XLogP3.12
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,4-dimethoxybenzenesulfonamide
CID 22203970
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 25047643
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-methoxybenzamide
CID 3643787
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
5-bromo-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094227
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-ethoxybenzamide
CID 1381291
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508767
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4630807
N-(6-methoxypyridazin-3-yl)-4-[[(Z)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
CID 5347615
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 1118457) is 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1.
What is the InChIKey of 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is IDUOIXNYZAYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-31-16-7-10-18(20(13-16)32-2)19(28)11-12-24-15-5-8-17(9-6-15)35(29,30)27-21-14-22(33-3)26-23(25-21)34-4/h5-14,24H,1-4H3,(H,25,26,27).
What are the key properties of 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 500.53 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 1118457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).