N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

C28H28N4O4S — CID 505036

IUPACN-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
SMILESCCc1cnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(S(=O)(=O)N(C)C)c2)nc1
InChIInChI=1S/C28H28N4O4S/c1-4-20-17-29-28(30-18-20)26(33)16-27(34)32(19-21-12-13-22-8-5-6-9-23(22)14-21)24-10-7-11-25(15-24)37(35,36)31(2)3/h5-15,17-18H,4,16,19H2,1-3H3
InChIKeyPPMGIFVMHMCJLM-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.25
Rot. Bonds9

About N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (PubChem CID 505036) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
PubChem CID505036
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
SMILESCCc1cnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(S(=O)(=O)N(C)C)c2)nc1
InChIInChI=1S/C28H28N4O4S/c1-4-20-17-29-28(30-18-20)26(33)16-27(34)32(19-21-12-13-22-8-5-6-9-23(22)14-21)24-10-7-11-25(15-24)37(35,36)31(2)3/h5-15,17-18H,4,16,19H2,1-3H3
InChIKeyPPMGIFVMHMCJLM-UHFFFAOYSA-N
XLogP4.25
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide (CID 505036) is N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is CCc1cnc(C(=O)CC(=O)N(Cc2ccc3ccccc3c2)c2cccc(S(=O)(=O)N(C)C)c2)nc1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
The InChIKey is PPMGIFVMHMCJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-4-20-17-29-28(30-18-20)26(33)16-27(34)32(19-21-12-13-22-8-5-6-9-23(22)14-21)24-10-7-11-25(15-24)37(35,36)31(2)3/h5-15,17-18H,4,16,19H2,1-3H3.
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide?
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide has a molecular weight of 516.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide is sourced from PubChem (CID 505036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).