5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole

C17H22N2O3S — CID 53094978

IUPAC5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCCCCC3)c(C)c2)on1
InChIInChI=1S/C17H22N2O3S/c1-13-11-15(16-12-14(2)18-22-16)7-8-17(13)23(20,21)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyNNUFOYVIJIXRGN-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.52
Rot. Bonds3

About 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole

5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole (PubChem CID 53094978) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole
PubChem CID53094978
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCCCCC3)c(C)c2)on1
InChIInChI=1S/C17H22N2O3S/c1-13-11-15(16-12-14(2)18-22-16)7-8-17(13)23(20,21)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyNNUFOYVIJIXRGN-UHFFFAOYSA-N
XLogP3.52
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(5-piperidin-1-ylsulfonylthiophen-3-yl)-1,2-oxazole
CID 51053850
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-3-methyl-1,2-oxazole
CID 20934947
5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole
CID 20935020
N-(3-chloro-2-methylphenyl)-2-methyl-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53094995
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole
CID 20935061
N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 92505391
2-methyl-4-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 53094982
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-propan-2-ylbenzenesulfonamide
CID 20934958
N-cyclohexyl-N,2-dimethyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20934956
N-(3-chloro-4-fluorophenyl)-2-methyl-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53095027
N-(4-methoxyphenyl)-2-methyl-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 53094959
N-[3-(azepan-1-yl)propyl]-2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 20936121

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole (CID 53094978) is 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole is Cc1cc(-c2ccc(S(=O)(=O)N3CCCCCC3)c(C)c2)on1.
What is the InChIKey of 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole?
The InChIKey is NNUFOYVIJIXRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13-11-15(16-12-14(2)18-22-16)7-8-17(13)23(20,21)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole?
5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole has a molecular weight of 334.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 53094978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).