(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C22H21Cl2N3O6S — CID 90019034

About (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 90019034) has the molecular formula C22H21Cl2N3O6S and a molecular weight of 526.40 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 90019034
• Molecular Formula: C22H21Cl2N3O6S
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.05
• IUPAC Name: (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc3[nH]c(=O)oc3c1)C2
• InChI: InChI=1S/C22H21Cl2N3O6S/c23-15-7-14(8-16(24)9-15)11-32-21(29)26-5-3-22(4-6-26)12-27(13-22)34(30,31)17-1-2-18-19(10-17)33-20(28)25-18/h1-2,7-10H,3-6,11-13H2,(H,25,28)
• InChIKey: YBTQPVUNAIIYFN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 112.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 90019034) is (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)CN(S(=O)(=O)c1ccc3[nH]c(=O)oc3c1)C2.

What is the InChIKey of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is YBTQPVUNAIIYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O6S/c23-15-7-14(8-16(24)9-15)11-32-21(29)26-5-3-22(4-6-26)12-27(13-22)34(30,31)17-1-2-18-19(10-17)33-20(28)25-18/h1-2,7-10H,3-6,11-13H2,(H,25,28).

What are the key properties of (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

(3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 526.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dichlorophenyl)methyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 90019034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).