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

C24H28N4O4S — CID 53205174

IUPAC5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
SMILESCCc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCCC4)n3)ccc2C)c1
InChIInChI=1S/C24H28N4O4S/c1-3-18-9-8-10-20(15-18)27-33(30,31)21-16-19(12-11-17(21)2)22-25-23(32-26-22)24(29)28-13-6-4-5-7-14-28/h8-12,15-16,27H,3-7,13-14H2,1-2H3
InChIKeyCXRSKIUCIMQFGE-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.42
Rot. Bonds6

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

5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide (PubChem CID 53205174) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
PubChem CID53205174
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
SMILESCCc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCCC4)n3)ccc2C)c1
InChIInChI=1S/C24H28N4O4S/c1-3-18-9-8-10-20(15-18)27-33(30,31)21-16-19(12-11-17(21)2)22-25-23(32-26-22)24(29)28-13-6-4-5-7-14-28/h8-12,15-16,27H,3-7,13-14H2,1-2H3
InChIKeyCXRSKIUCIMQFGE-UHFFFAOYSA-N
XLogP4.42
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.42
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-fluorophenyl)-2-methylbenzenesulfonamide
CID 53205151
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
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-cyclohexyl-2-methylbenzenesulfonamide
CID 53205144
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
N-(2-chloro-4-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204920
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53204908
[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide (CID 53205174) is 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide is CCc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCCC4)n3)ccc2C)c1.
What is the InChIKey of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide?
The InChIKey is CXRSKIUCIMQFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-3-18-9-8-10-20(15-18)27-33(30,31)21-16-19(12-11-17(21)2)22-25-23(32-26-22)24(29)28-13-6-4-5-7-14-28/h8-12,15-16,27H,3-7,13-14H2,1-2H3.
What are the key properties of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide?
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 4.42, 6 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-ethylphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 53205174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).