3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C33H44N4O7S2 — CID 138681516

About 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681516) has the molecular formula C33H44N4O7S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681516
• Molecular Formula: C33H44N4O7S2
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.27
• IUPAC Name: 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(CN(C)C)c5)c4)CC3)C2)c1
• InChI: InChI=1S/C33H44N4O7S2/c1-34-45(39,40)31-11-6-10-30(19-31)43-24-29(38)21-35-28-20-33(44-23-28)13-15-37(16-14-33)46(41,42)32-12-5-9-27(18-32)26-8-4-7-25(17-26)22-36(2)3/h4-12,17-19,28-29,34-35,38H,13-16,20-24H2,1-3H3/t28?,29-/m0/s1
• InChIKey: NTLZHHCUMSLIJT-XIJSCUBXSA-N
• XLogP: 2.66
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681516) is 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(CN(C)C)c5)c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is NTLZHHCUMSLIJT-XIJSCUBXSA-N. The full InChI is InChI=1S/C33H44N4O7S2/c1-34-45(39,40)31-11-6-10-30(19-31)43-24-29(38)21-35-28-20-33(44-23-28)13-15-37(16-14-33)46(41,42)32-12-5-9-27(18-32)26-8-4-7-25(17-26)22-36(2)3/h4-12,17-19,28-29,34-35,38H,13-16,20-24H2,1-3H3/t28?,29-/m0/s1.

What are the key properties of 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 672.87 g/mol, XLogP of 2.66, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[8-[3-[3-[(dimethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).