4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C28H28N4O3S — CID 141204422

IUPAC4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1cccc(C(CC(=O)CCc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C28H28N4O3S/c1-21-7-5-10-23(19-21)27(20-25(33)14-11-22-8-3-2-4-9-22)31-24-12-15-26(16-13-24)36(34,35)32-28-29-17-6-18-30-28/h2-10,12-13,15-19,27,31H,11,14,20H2,1H3,(H,29,30,32)
InChIKeyWXAWHAFLIRYMIA-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.33
Rot. Bonds11

About 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 141204422) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID141204422
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1cccc(C(CC(=O)CCc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIInChI=1S/C28H28N4O3S/c1-21-7-5-10-23(19-21)27(20-25(33)14-11-22-8-3-2-4-9-22)31-24-12-15-26(16-13-24)36(34,35)32-28-29-17-6-18-30-28/h2-10,12-13,15-19,27,31H,11,14,20H2,1H3,(H,29,30,32)
InChIKeyWXAWHAFLIRYMIA-UHFFFAOYSA-N
XLogP5.33
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204349
3,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1164323
3-(4-propan-2-ylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19221516
2,2-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 4185684
4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46872898
ethyl 4-[[1-(4-methylphenyl)-3-oxo-5-phenylpentyl]amino]benzoate
CID 171975803
4-[[3-(4-bromophenyl)-1-(3-nitrophenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204466
ethyl 4-[[5-(6-methoxynaphthalen-2-yl)-1-(3-methylphenyl)-3-oxopentyl]amino]benzoate
CID 46239422
3,5-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2597997
4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46239723
4-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 176509168
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 3148025

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 141204422) is 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1cccc(C(CC(=O)CCc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1.
What is the InChIKey of 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is WXAWHAFLIRYMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-21-7-5-10-23(19-21)27(20-25(33)14-11-22-8-3-2-4-9-22)31-24-12-15-26(16-13-24)36(34,35)32-28-29-17-6-18-30-28/h2-10,12-13,15-19,27,31H,11,14,20H2,1H3,(H,29,30,32).
What are the key properties of 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 500.62 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylphenyl)-3-oxo-5-phenylpentyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 141204422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).