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

C21H20Cl2N2O3S — CID 2139826

IUPAC5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Cl)oc1N1CCCCCC1
InChIInChI=1S/C21H20Cl2N2O3S/c22-15-9-11-16(12-10-15)29(26,27)20-21(25-13-5-1-2-6-14-25)28-19(24-20)17-7-3-4-8-18(17)23/h3-4,7-12H,1-2,5-6,13-14H2
InChIKeyKOIDWHAJYUUTAJ-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.86
Rot. Bonds4

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

5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole (PubChem CID 2139826) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
PubChem CID2139826
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Cl)oc1N1CCCCCC1
InChIInChI=1S/C21H20Cl2N2O3S/c22-15-9-11-16(12-10-15)29(26,27)20-21(25-13-5-1-2-6-14-25)28-19(24-20)17-7-3-4-8-18(17)23/h3-4,7-12H,1-2,5-6,13-14H2
InChIKeyKOIDWHAJYUUTAJ-UHFFFAOYSA-N
XLogP5.86
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole (CID 2139826) is 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole is O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Cl)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole?
The InChIKey is KOIDWHAJYUUTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c22-15-9-11-16(12-10-15)29(26,27)20-21(25-13-5-1-2-6-14-25)28-19(24-20)17-7-3-4-8-18(17)23/h3-4,7-12H,1-2,5-6,13-14H2.
What are the key properties of 5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole?
5-(azepan-1-yl)-2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole has a molecular weight of 451.38 g/mol, XLogP of 5.86, 4 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-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 2139826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).