(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

C21H19BrCl2N2O2S — CID 3452448

About (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 3452448) has the molecular formula C21H19BrCl2N2O2S and a molecular weight of 514.27 g/mol. Its IUPAC name is (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

• Compound Name: (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
• PubChem CID: 3452448
• Molecular Formula: C21H19BrCl2N2O2S
• Molecular Weight: 514.27 g/mol
• Exact Mass: 511.97
• IUPAC Name: (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
• SMILES: O=C(c1cc(Cl)cc(Cl)c1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C21H19BrCl2N2O2S/c22-16-3-1-14(2-4-16)20(28)26-9-10-29-21(26)5-7-25(8-6-21)19(27)15-11-17(23)13-18(24)12-15/h1-4,11-13H,5-10H2
• InChIKey: OTVCBODUXNKSFE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.27
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?

The IUPAC name of (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 3452448) is (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

What is the SMILES notation for (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?

The canonical SMILES for (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1.

What is the InChIKey of (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?

The InChIKey is OTVCBODUXNKSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O2S/c22-16-3-1-14(2-4-16)20(28)26-9-10-29-21(26)5-7-25(8-6-21)19(27)15-11-17(23)13-18(24)12-15/h1-4,11-13H,5-10H2.

What are the key properties of (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?

(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 514.27 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 3452448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).