3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine

C22H18BrNO4S2 — CID 139189560

IUPAC3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine
SMILESCc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO4S2/c1-15-3-11-19(12-4-15)29(25,26)22(21(24-22)17-7-9-18(23)10-8-17)30(27,28)20-13-5-16(2)6-14-20/h3-14H,1-2H3
InChIKeySBFOTSAAQBAYJT-UHFFFAOYSA-N
MW504.43 g/mol
LogP4.47
Rot. Bonds5

About 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine

3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine (PubChem CID 139189560) has the molecular formula C22H18BrNO4S2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine
PubChem CID139189560
Molecular FormulaC22H18BrNO4S2
Molecular Weight504.43 g/mol
Exact Mass502.99
IUPAC Name3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine
SMILESCc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO4S2/c1-15-3-11-19(12-4-15)29(25,26)22(21(24-22)17-7-9-18(23)10-8-17)30(27,28)20-13-5-16(2)6-14-20/h3-14H,1-2H3
InChIKeySBFOTSAAQBAYJT-UHFFFAOYSA-N
XLogP4.47
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine?
The IUPAC name of 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine (CID 139189560) is 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine.
What is the SMILES notation for 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine?
The canonical SMILES for 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine is Cc1ccc(S(=O)(=O)C2(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine?
The InChIKey is SBFOTSAAQBAYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO4S2/c1-15-3-11-19(12-4-15)29(25,26)22(21(24-22)17-7-9-18(23)10-8-17)30(27,28)20-13-5-16(2)6-14-20/h3-14H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine?
3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine has a molecular weight of 504.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,2-bis-(4-methylphenyl)sulfonylazirine is sourced from PubChem (CID 139189560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).