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

C19H19BrN2O4S — CID 18826464

IUPAC5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1N1CCCCCC1
InChIInChI=1S/C19H19BrN2O4S/c20-14-7-9-15(10-8-14)27(23,24)18-19(22-11-3-1-2-4-12-22)26-17(21-18)16-6-5-13-25-16/h5-10,13H,1-4,11-12H2
InChIKeyNBTPPEANRIRMSI-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.91
Rot. Bonds4

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

5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole (PubChem CID 18826464) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole
PubChem CID18826464
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole
SMILESO=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1N1CCCCCC1
InChIInChI=1S/C19H19BrN2O4S/c20-14-7-9-15(10-8-14)27(23,24)18-19(22-11-3-1-2-4-12-22)26-17(21-18)16-6-5-13-25-16/h5-10,13H,1-4,11-12H2
InChIKeyNBTPPEANRIRMSI-UHFFFAOYSA-N
XLogP4.91
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.91
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)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole?
The IUPAC name of 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole (CID 18826464) is 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole.
What is the SMILES notation for 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole?
The canonical SMILES for 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole is O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole?
The InChIKey is NBTPPEANRIRMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c20-14-7-9-15(10-8-14)27(23,24)18-19(22-11-3-1-2-4-12-22)26-17(21-18)16-6-5-13-25-16/h5-10,13H,1-4,11-12H2.
What are the key properties of 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole?
5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole has a molecular weight of 451.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-(4-bromophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazole is sourced from PubChem (CID 18826464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).