3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate

C21H26N2O4S — CID 7551903

IUPAC3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N2O4S/c24-21(27-17-5-6-18-11-13-22-14-12-18)19-7-9-20(10-8-19)28(25,26)23-15-3-1-2-4-16-23/h7-14H,1-6,15-17H2
InChIKeyZVEVBQFDASNSGO-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.44
Rot. Bonds7

About 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate

3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 7551903) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID7551903
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H26N2O4S/c24-21(27-17-5-6-18-11-13-22-14-12-18)19-7-9-20(10-8-19)28(25,26)23-15-3-1-2-4-16-23/h7-14H,1-6,15-17H2
InChIKeyZVEVBQFDASNSGO-UHFFFAOYSA-N
XLogP3.44
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.44
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

propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 8705386
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate (CID 7551903) is 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCCCc1ccncc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is ZVEVBQFDASNSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c24-21(27-17-5-6-18-11-13-22-14-12-18)19-7-9-20(10-8-19)28(25,26)23-15-3-1-2-4-16-23/h7-14H,1-6,15-17H2.
What are the key properties of 3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate?
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.44, 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-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 7551903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).