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

C23H24Cl2N2O4S — CID 18890546

IUPAC5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2N2CCCCCC2)cc1
InChIInChI=1S/C23H24Cl2N2O4S/c1-2-30-17-8-10-18(11-9-17)32(28,29)22-23(27-13-5-3-4-6-14-27)31-21(26-22)19-12-7-16(24)15-20(19)25/h7-12,15H,2-6,13-14H2,1H3
InChIKeyIOTZPIYOFVJCAG-UHFFFAOYSA-N
MW495.43 g/mol
LogP6.26
Rot. Bonds6

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

5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole (PubChem CID 18890546) has the molecular formula C23H24Cl2N2O4S and a molecular weight of 495.43 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
PubChem CID18890546
Molecular FormulaC23H24Cl2N2O4S
Molecular Weight495.43 g/mol
Exact Mass494.08
IUPAC Name5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole
SMILESCCOc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2N2CCCCCC2)cc1
InChIInChI=1S/C23H24Cl2N2O4S/c1-2-30-17-8-10-18(11-9-17)32(28,29)22-23(27-13-5-3-4-6-14-27)31-21(26-22)19-12-7-16(24)15-20(19)25/h7-12,15H,2-6,13-14H2,1H3
InChIKeyIOTZPIYOFVJCAG-UHFFFAOYSA-N
XLogP6.26
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole (CID 18890546) is 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole is CCOc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2N2CCCCCC2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
The InChIKey is IOTZPIYOFVJCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O4S/c1-2-30-17-8-10-18(11-9-17)32(28,29)22-23(27-13-5-3-4-6-14-27)31-21(26-22)19-12-7-16(24)15-20(19)25/h7-12,15H,2-6,13-14H2,1H3.
What are the key properties of 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole?
5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole has a molecular weight of 495.43 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 18890546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).