3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate

C17H20N2O4S — CID 7551907

IUPAC3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-19(2)24(21,22)16-7-5-15(6-8-16)17(20)23-13-3-4-14-9-11-18-12-10-14/h5-12H,3-4,13H2,1-2H3
InChIKeyKXRVMTRAKCHJTN-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.12
Rot. Bonds7

About 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate

3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 7551907) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
PubChem CID7551907
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCCc2ccncc2)cc1
InChIInChI=1S/C17H20N2O4S/c1-19(2)24(21,22)16-7-5-15(6-8-16)17(20)23-13-3-4-14-9-11-18-12-10-14/h5-12H,3-4,13H2,1-2H3
InChIKeyKXRVMTRAKCHJTN-UHFFFAOYSA-N
XLogP2.12
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.12
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-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate
CID 60554600
3-pyridin-4-ylpropyl 5-(diethylsulfamoyl)-2-methylbenzoate
CID 78772214
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
3-pyridin-4-ylpropyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55487562
N,N-dimethyl-4-(2-pyridin-4-ylethylamino)benzenesulfonamide
CID 60721671
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-(5-methylpyrazol-1-yl)benzoate
CID 33073324
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate (CID 7551907) is 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCCCc2ccncc2)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KXRVMTRAKCHJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-19(2)24(21,22)16-7-5-15(6-8-16)17(20)23-13-3-4-14-9-11-18-12-10-14/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate?
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 348.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7551907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).