(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

C22H23Cl2N3O5S — CID 93145356

About (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145356) has the molecular formula C22H23Cl2N3O5S and a molecular weight of 512.42 g/mol. Its IUPAC name is (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
• PubChem CID: 93145356
• Molecular Formula: C22H23Cl2N3O5S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.07
• IUPAC Name: (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
• SMILES: C[C@H]1NC2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C22H23Cl2N3O5S/c1-14-21(28)27(12-15-2-5-19-20(10-15)32-13-31-19)22(25-14)6-8-26(9-7-22)33(29,30)16-3-4-17(23)18(24)11-16/h2-5,10-11,14,25H,6-9,12-13H2,1H3/t14-/m1/s1
• InChIKey: VMCWGCOJKBPMHB-CQSZACIVSA-N
• XLogP: 3.22
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?

The IUPAC name of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145356) is (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one.

What is the SMILES notation for (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?

The canonical SMILES for (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is C[C@H]1NC2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?

The InChIKey is VMCWGCOJKBPMHB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5S/c1-14-21(28)27(12-15-2-5-19-20(10-15)32-13-31-19)22(25-14)6-8-26(9-7-22)33(29,30)16-3-4-17(23)18(24)11-16/h2-5,10-11,14,25H,6-9,12-13H2,1H3/t14-/m1/s1.

What are the key properties of (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one?

(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 512.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).