N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

C23H28N4O3S — CID 50839253

IUPACN-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCCC1)c1cccc(-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C23H28N4O3S/c28-31(29,24-14-9-17-27-15-6-1-2-7-16-27)21-13-8-12-20(18-21)23-25-22(26-30-23)19-10-4-3-5-11-19/h3-5,8,10-13,18,24H,1-2,6-7,9,14-17H2
InChIKeyJSCJQUGQSSYNAJ-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.95
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide (PubChem CID 50839253) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
PubChem CID50839253
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCCCCC1)c1cccc(-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C23H28N4O3S/c28-31(29,24-14-9-17-27-15-6-1-2-7-16-27)21-13-8-12-20(18-21)23-25-22(26-30-23)19-10-4-3-5-11-19/h3-5,8,10-13,18,24H,1-2,6-7,9,14-17H2
InChIKeyJSCJQUGQSSYNAJ-UHFFFAOYSA-N
XLogP3.95
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 50842176
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 50839105
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 50842206
N-[4-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 50839201
N-[3-(azepan-1-yl)propyl]-5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxamide
CID 53119636
N-[3-(azepan-1-yl)propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115484
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide (CID 50839253) is N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide is O=S(=O)(NCCCN1CCCCCC1)c1cccc(-c2nc(-c3ccccc3)no2)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The InChIKey is JSCJQUGQSSYNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c28-31(29,24-14-9-17-27-15-6-1-2-7-16-27)21-13-8-12-20(18-21)23-25-22(26-30-23)19-10-4-3-5-11-19/h3-5,8,10-13,18,24H,1-2,6-7,9,14-17H2.
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 50839253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).