3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine

C21H18BrNO3S — CID 135064160

IUPAC3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine
SMILESO=S(=O)(c1ccccc1)N1C(c2ccc(Br)cc2)COC1c1ccccc1
InChIInChI=1S/C21H18BrNO3S/c22-18-13-11-16(12-14-18)20-15-26-21(17-7-3-1-4-8-17)23(20)27(24,25)19-9-5-2-6-10-19/h1-14,20-21H,15H2
InChIKeyGPNXHXCHMVFWSV-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.91
Rot. Bonds4

About 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine

3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine (PubChem CID 135064160) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine
PubChem CID135064160
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Name3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine
SMILESO=S(=O)(c1ccccc1)N1C(c2ccc(Br)cc2)COC1c1ccccc1
InChIInChI=1S/C21H18BrNO3S/c22-18-13-11-16(12-14-18)20-15-26-21(17-7-3-1-4-8-17)23(20)27(24,25)19-9-5-2-6-10-19/h1-14,20-21H,15H2
InChIKeyGPNXHXCHMVFWSV-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine (CID 135064160) is 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine is O=S(=O)(c1ccccc1)N1C(c2ccc(Br)cc2)COC1c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine?
The InChIKey is GPNXHXCHMVFWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c22-18-13-11-16(12-14-18)20-15-26-21(17-7-3-1-4-8-17)23(20)27(24,25)19-9-5-2-6-10-19/h1-14,20-21H,15H2.
What are the key properties of 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine?
3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine has a molecular weight of 444.35 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-bromophenyl)-2-phenyl-1,3-oxazolidine is sourced from PubChem (CID 135064160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).