3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate

C20H26N2O4S — CID 78772214

IUPAC3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCCCc2ccncc2)c1
InChIInChI=1S/C20H26N2O4S/c1-4-22(5-2)27(24,25)18-9-8-16(3)19(15-18)20(23)26-14-6-7-17-10-12-21-13-11-17/h8-13,15H,4-7,14H2,1-3H3
InChIKeyHWOXAKPSROPMIT-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.21
Rot. Bonds9

About 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate

3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate (PubChem CID 78772214) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate
PubChem CID78772214
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCCCc2ccncc2)c1
InChIInChI=1S/C20H26N2O4S/c1-4-22(5-2)27(24,25)18-9-8-16(3)19(15-18)20(23)26-14-6-7-17-10-12-21-13-11-17/h8-13,15H,4-7,14H2,1-3H3
InChIKeyHWOXAKPSROPMIT-UHFFFAOYSA-N
XLogP3.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.21
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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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55568413
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
[2-(cyclopropylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902029
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55320330
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55487977
(2-nitrophenyl)methyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7901653
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902012
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate (CID 78772214) is 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCCCc2ccncc2)c1.
What is the InChIKey of 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate?
The InChIKey is HWOXAKPSROPMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-22(5-2)27(24,25)18-9-8-16(3)19(15-18)20(23)26-14-6-7-17-10-12-21-13-11-17/h8-13,15H,4-7,14H2,1-3H3.
What are the key properties of 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate?
3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate has a molecular weight of 390.51 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 78772214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).