9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione

C30H28ClN3O5S — CID 91494752

About 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione

9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione (PubChem CID 91494752) has the molecular formula C30H28ClN3O5S and a molecular weight of 578.09 g/mol. Its IUPAC name is 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione
• PubChem CID: 91494752
• Molecular Formula: C30H28ClN3O5S
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.14
• IUPAC Name: 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1C(=O)OC2(CCCN(Cc3nc4ccccc4[nH]3)C2)C1=O
• InChI: InChI=1S/C30H28ClN3O5S/c1-18-13-22(19-7-5-8-20(14-19)40(2,37)38)23(31)15-21(18)27-28(35)30(39-29(27)36)11-6-12-34(17-30)16-26-32-24-9-3-4-10-25(24)33-26/h3-5,7-10,13-15,27H,6,11-12,16-17H2,1-2H3,(H,32,33)
• InChIKey: VBQSJEAJONBKRX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

The IUPAC name of 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione (CID 91494752) is 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1C(=O)OC2(CCCN(Cc3nc4ccccc4[nH]3)C2)C1=O.

What is the InChIKey of 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

The InChIKey is VBQSJEAJONBKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5S/c1-18-13-22(19-7-5-8-20(14-19)40(2,37)38)23(31)15-21(18)27-28(35)30(39-29(27)36)11-6-12-34(17-30)16-26-32-24-9-3-4-10-25(24)33-26/h3-5,7-10,13-15,27H,6,11-12,16-17H2,1-2H3,(H,32,33).

What are the key properties of 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione?

9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione has a molecular weight of 578.09 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91494752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).