5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide

C22H23FN4O4S — CID 53205151

IUPAC5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H23FN4O4S/c1-15-9-10-16(13-19(15)32(29,30)26-18-8-6-7-17(23)14-18)20-24-21(31-25-20)22(28)27-11-4-2-3-5-12-27/h6-10,13-14,26H,2-5,11-12H2,1H3
InChIKeyOVKDSBXQFNQLNW-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.00
Rot. Bonds5

About 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide

5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide (PubChem CID 53205151) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
PubChem CID53205151
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H23FN4O4S/c1-15-9-10-16(13-19(15)32(29,30)26-18-8-6-7-17(23)14-18)20-24-21(31-25-20)22(28)27-11-4-2-3-5-12-27/h6-10,13-14,26H,2-5,11-12H2,1H3
InChIKeyOVKDSBXQFNQLNW-UHFFFAOYSA-N
XLogP4.00
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
CID 53205174
N-(2,6-dimethylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204995
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 53205187
N-(3-chloro-4-methylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205011
N-(2-methoxyphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205053
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 53205144
N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204920
N-(2-ethoxyphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204945
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 53205155
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-chlorophenyl)methyl]-2-methylbenzenesulfonamide
CID 53205141
[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049
N-cyclohexyl-2-methyl-5-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205074

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide (CID 53205151) is 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide is Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)Nc1cccc(F)c1.
What is the InChIKey of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide?
The InChIKey is OVKDSBXQFNQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-15-9-10-16(13-19(15)32(29,30)26-18-8-6-7-17(23)14-18)20-24-21(31-25-20)22(28)27-11-4-2-3-5-12-27/h6-10,13-14,26H,2-5,11-12H2,1H3.
What are the key properties of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide?
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 53205151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).