3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C32H42N4O7S2 — CID 175065247

About 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 175065247) has the molecular formula C32H42N4O7S2 and a molecular weight of 658.84 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 175065247
• Molecular Formula: C32H42N4O7S2
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.25
• IUPAC Name: 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]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(-c5ccc(CN)cc5)c4C)CC3)C2)c1
• InChI: InChI=1S/C32H42N4O7S2/c1-23-30(25-11-9-24(19-33)10-12-25)7-4-8-31(23)45(40,41)36-15-13-32(14-16-36)18-26(21-43-32)35-20-27(37)22-42-28-5-3-6-29(17-28)44(38,39)34-2/h3-12,17,26-27,34-35,37H,13-16,18-22,33H2,1-2H3/t26?,27-/m0/s1
• InChIKey: VMAUOGBOXKLBAG-GEVKEYJPSA-N
• XLogP: 2.37
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 175065247) is 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]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-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]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(-c5ccc(CN)cc5)c4C)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is VMAUOGBOXKLBAG-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H42N4O7S2/c1-23-30(25-11-9-24(19-33)10-12-25)7-4-8-31(23)45(40,41)36-15-13-32(14-16-36)18-26(21-43-32)35-20-27(37)22-42-28-5-3-6-29(17-28)44(38,39)34-2/h3-12,17,26-27,34-35,37H,13-16,18-22,33H2,1-2H3/t26?,27-/m0/s1.

What are the key properties of 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 658.84 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-2-methylphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 175065247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).