1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

C25H37NO5S — CID 11236609

About 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (PubChem CID 11236609) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
• PubChem CID: 11236609
• Molecular Formula: C25H37NO5S
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.24
• IUPAC Name: 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
• SMILES: CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@@H](Cc1ccccc1)O3)C2(C)C
• InChI: InChI=1S/C25H37NO5S/c1-17(2)26(18(3)4)32(28,29)16-24-13-12-20(23(24,5)6)15-25(24)30-21(22(27)31-25)14-19-10-8-7-9-11-19/h7-11,17-18,20-21H,12-16H2,1-6H3/t20-,21-,24+,25+/m1/s1
• InChIKey: LZZMNLSJWPQRNP-ZLSIYFNSSA-N
• XLogP: 4.14
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

The IUPAC name of 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (CID 11236609) is 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

What is the SMILES notation for 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

The canonical SMILES for 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@@H](Cc1ccccc1)O3)C2(C)C.

What is the InChIKey of 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

The InChIKey is LZZMNLSJWPQRNP-ZLSIYFNSSA-N. The full InChI is InChI=1S/C25H37NO5S/c1-17(2)26(18(3)4)32(28,29)16-24-13-12-20(23(24,5)6)15-25(24)30-21(22(27)31-25)14-19-10-8-7-9-11-19/h7-11,17-18,20-21H,12-16H2,1-6H3/t20-,21-,24+,25+/m1/s1.

What are the key properties of 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?

1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide has a molecular weight of 463.64 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1'S,2S,4R,4'R)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is sourced from PubChem (CID 11236609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).