4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C17H21ClN2O3S — CID 53096247

IUPAC4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O3S/c1-12-17(13(2)23-19-12)24(21,22)20-11-5-3-4-6-16(20)14-7-9-15(18)10-8-14/h7-10,16H,3-6,11H2,1-2H3
InChIKeyLPFBCFUGMUUEFS-UHFFFAOYSA-N
MW368.89 g/mol
LogP4.25
Rot. Bonds3

About 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 53096247) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID53096247
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O3S/c1-12-17(13(2)23-19-12)24(21,22)20-11-5-3-4-6-16(20)14-7-9-15(18)10-8-14/h7-10,16H,3-6,11H2,1-2H3
InChIKeyLPFBCFUGMUUEFS-UHFFFAOYSA-N
XLogP4.25
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 95079293
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
CID 75461129
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 56728123
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94638176
3,5-dimethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)sulfonyl-1,2-oxazole
CID 24525746
5-(4-chlorophenyl)-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]pyrimidin-2-amine
CID 110253191
3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94159158
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-2-carbaldehyde
CID 63846213
3,5-dimethyl-4-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 95824645
4-[(2R)-2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 92870330

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 53096247) is 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is LPFBCFUGMUUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-12-17(13(2)23-19-12)24(21,22)20-11-5-3-4-6-16(20)14-7-9-15(18)10-8-14/h7-10,16H,3-6,11H2,1-2H3.
What are the key properties of 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 368.89 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 53096247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).