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

C22H22N4O5S — CID 4630807

IUPACN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(C)cc3)cc2)nc(OC)n1
InChIInChI=1S/C22H22N4O5S/c1-15-4-6-16(7-5-15)8-13-20(27)23-17-9-11-18(12-10-17)32(28,29)26-19-14-21(30-2)25-22(24-19)31-3/h4-14H,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHWJIKJLGCPQQAF-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.25
Rot. Bonds8

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

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 4630807) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID4630807
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(C)cc3)cc2)nc(OC)n1
InChIInChI=1S/C22H22N4O5S/c1-15-4-6-16(7-5-15)8-13-20(27)23-17-9-11-18(12-10-17)32(28,29)26-19-14-21(30-2)25-22(24-19)31-3/h4-14H,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHWJIKJLGCPQQAF-UHFFFAOYSA-N
XLogP3.25
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-thiophen-2-ylprop-2-enamide
CID 3385945
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 1072489
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6128596
1-(3,4-dichlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 2206595
(Z)-2-chloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 6301502
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22203968
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide (CID 4630807) is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3ccc(C)cc3)cc2)nc(OC)n1.
What is the InChIKey of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is HWJIKJLGCPQQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-15-4-6-16(7-5-15)8-13-20(27)23-17-9-11-18(12-10-17)32(28,29)26-19-14-21(30-2)25-22(24-19)31-3/h4-14H,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide?
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 454.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4630807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).