3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate

C21H28N2O4S — CID 78769257

IUPAC3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCCCc2cccc(C)n2)ccc1C
InChIInChI=1S/C21H28N2O4S/c1-5-23(6-2)28(25,26)20-15-18(13-12-16(20)3)21(24)27-14-8-11-19-10-7-9-17(4)22-19/h7,9-10,12-13,15H,5-6,8,11,14H2,1-4H3
InChIKeyJRHVVCBQZNRMMP-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.52
Rot. Bonds9

About 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate

3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 78769257) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID78769257
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCCCc2cccc(C)n2)ccc1C
InChIInChI=1S/C21H28N2O4S/c1-5-23(6-2)28(25,26)20-15-18(13-12-16(20)3)21(24)27-14-8-11-19-10-7-9-17(4)22-19/h7,9-10,12-13,15H,5-6,8,11,14H2,1-4H3
InChIKeyJRHVVCBQZNRMMP-UHFFFAOYSA-N
XLogP3.52
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate (CID 78769257) is 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCCCc2cccc(C)n2)ccc1C.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is JRHVVCBQZNRMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-23(6-2)28(25,26)20-15-18(13-12-16(20)3)21(24)27-14-8-11-19-10-7-9-17(4)22-19/h7,9-10,12-13,15H,5-6,8,11,14H2,1-4H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate?
3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 404.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 78769257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).