3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate

C17H20ClN3O5S — CID 166186977

IUPAC3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1ccc(C(=O)OCCCOc2cncc(Cl)n2)cc1
InChIInChI=1S/C17H20ClN3O5S/c1-2-10-27(23,24)21-14-6-4-13(5-7-14)17(22)26-9-3-8-25-16-12-19-11-15(18)20-16/h4-7,11-12,21H,2-3,8-10H2,1H3
InChIKeyJMGFLHYMUSRWMS-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.91
Rot. Bonds10

About 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate

3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate (PubChem CID 166186977) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate
PubChem CID166186977
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1ccc(C(=O)OCCCOc2cncc(Cl)n2)cc1
InChIInChI=1S/C17H20ClN3O5S/c1-2-10-27(23,24)21-14-6-4-13(5-7-14)17(22)26-9-3-8-25-16-12-19-11-15(18)20-16/h4-7,11-12,21H,2-3,8-10H2,1H3
InChIKeyJMGFLHYMUSRWMS-UHFFFAOYSA-N
XLogP2.91
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(chloromethylsulfonylamino)benzoate
CID 55245248
propyl 4-(2-methylpropylsulfonylamino)benzoate
CID 62999829
1-O-ethyl 4-O-[2-(phenylsulfamoyl)ethyl] benzene-1,4-dicarboxylate
CID 174435852
N-[6-(2-methoxyethoxy)-3-pyridinyl]propane-1-sulfonamide
CID 64591758
hexyl 4-(dimethylsulfamoylamino)benzoate
CID 110443478
propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
CID 43654361
propyl 4-(cyclopropylsulfamoylamino)benzoate
CID 104516933
3-[(6-chloro-2-pyridinyl)oxy]propyl pyridine-3-carboxylate
CID 99800461
N-(6-chloro-3-pyridinyl)butane-1-sulfonamide
CID 107095360
N-(6-chloropyrazin-2-yl)butane-1-sulfonamide
CID 104821133
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
N-[4-(hydrazinecarbonyl)phenyl]pentane-1-sulfonamide
CID 67849300

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate?
The IUPAC name of 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate (CID 166186977) is 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate.
What is the SMILES notation for 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate?
The canonical SMILES for 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1ccc(C(=O)OCCCOc2cncc(Cl)n2)cc1.
What is the InChIKey of 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate?
The InChIKey is JMGFLHYMUSRWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-2-10-27(23,24)21-14-6-4-13(5-7-14)17(22)26-9-3-8-25-16-12-19-11-15(18)20-16/h4-7,11-12,21H,2-3,8-10H2,1H3.
What are the key properties of 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate?
3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate has a molecular weight of 413.88 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrazin-2-yl)oxypropyl 4-(propylsulfonylamino)benzoate is sourced from PubChem (CID 166186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).