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

C22H30N4O4S — CID 53205144

IUPAC5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C22H30N4O4S/c1-16-11-12-17(15-19(16)31(28,29)25-18-9-5-4-6-10-18)20-23-21(30-24-20)22(27)26-13-7-2-3-8-14-26/h11-12,15,18,25H,2-10,13-14H2,1H3
InChIKeyPJVIGCCNFFYJPD-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.67
Rot. Bonds5

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

5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide (PubChem CID 53205144) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
PubChem CID53205144
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C22H30N4O4S/c1-16-11-12-17(15-19(16)31(28,29)25-18-9-5-4-6-10-18)20-23-21(30-24-20)22(27)26-13-7-2-3-8-14-26/h11-12,15,18,25H,2-10,13-14H2,1H3
InChIKeyPJVIGCCNFFYJPD-UHFFFAOYSA-N
XLogP3.67
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-methyl-5-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205074
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
2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 95116339
N-(3-chloro-4-methylphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205011
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
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
CID 53205151
N-(2-methoxyphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205053
N-cyclooctyl-5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylbenzenesulfonamide
CID 46365758
[3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-piperidin-1-ylmethanone
CID 53205049
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-(3-ethylphenyl)-2-methylbenzenesulfonamide
CID 53205174

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide (CID 53205144) is 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide is Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)NC1CCCCC1.
What is the InChIKey of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
The InChIKey is PJVIGCCNFFYJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16-11-12-17(15-19(16)31(28,29)25-18-9-5-4-6-10-18)20-23-21(30-24-20)22(27)26-13-7-2-3-8-14-26/h11-12,15,18,25H,2-10,13-14H2,1H3.
What are the key properties of 5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-cyclohexyl-2-methylbenzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.67, 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-cyclohexyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 53205144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).