5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole

C23H25ClN2O3S — CID 18890386

IUPAC5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCCCCC2)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-2-17-7-13-20(14-8-17)30(27,28)22-23(26-15-5-3-4-6-16-26)29-21(25-22)18-9-11-19(24)12-10-18/h7-14H,2-6,15-16H2,1H3
InChIKeySVQYZKWHLIAACB-UHFFFAOYSA-N
MW444.98 g/mol
LogP5.77
Rot. Bonds5

About 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole

5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole (PubChem CID 18890386) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole
PubChem CID18890386
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCCCCC2)cc1
InChIInChI=1S/C23H25ClN2O3S/c1-2-17-7-13-20(14-8-17)30(27,28)22-23(26-15-5-3-4-6-16-26)29-21(25-22)18-9-11-19(24)12-10-18/h7-14H,2-6,15-16H2,1H3
InChIKeySVQYZKWHLIAACB-UHFFFAOYSA-N
XLogP5.77
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18890366
2-(4-bromophenyl)-4-(4-chlorophenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazole
CID 18825952
2-(4-chlorophenyl)-5-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2354466
4-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]morpholine
CID 18826217
2-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-piperidin-1-yl-1,3-oxazole
CID 16649702
2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18890403
5-(azepan-1-yl)-4-(4-ethoxyphenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18890536
5-(4-benzylpiperidin-1-yl)-4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18825385
5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
CID 2139826
4-(4-chlorophenyl)sulfonyl-5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole
CID 18825490
1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045447
1-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 18826265

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole (CID 18890386) is 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole is CCc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCCCCC2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is SVQYZKWHLIAACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-2-17-7-13-20(14-8-17)30(27,28)22-23(26-15-5-3-4-6-16-26)29-21(25-22)18-9-11-19(24)12-10-18/h7-14H,2-6,15-16H2,1H3.
What are the key properties of 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole?
5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole has a molecular weight of 444.98 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-(4-chlorophenyl)-4-(4-ethylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 18890386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).