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

C32H38N4O7S2 — CID 138680691

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

3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680691) has the molecular formula C32H38N4O7S2 and a molecular weight of 654.81 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680691
• Molecular Formula: C32H38N4O7S2
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.22
• IUPAC Name: 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)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)CN[C@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CC#N)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C32H38N4O7S2/c1-34-44(38,39)30-6-3-5-29(19-30)42-23-28(37)21-35-27-20-32(43-22-27)13-16-36(17-14-32)45(40,41)31-7-2-4-26(18-31)25-10-8-24(9-11-25)12-15-33/h2-11,18-19,27-28,34-35,37H,12-14,16-17,20-23H2,1H3/t27-,28+/m1/s1
• InChIKey: RVZPKZWZPZJZGB-IZLXSDGUSA-N
• XLogP: 2.67
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680691) is 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)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-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)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)CN[C@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CC#N)cc5)c4)CC3)C2)c1.

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

The InChIKey is RVZPKZWZPZJZGB-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H38N4O7S2/c1-34-44(38,39)30-6-3-5-29(19-30)42-23-28(37)21-35-27-20-32(43-22-27)13-16-36(17-14-32)45(40,41)31-7-2-4-26(18-31)25-10-8-24(9-11-25)12-15-33/h2-11,18-19,27-28,34-35,37H,12-14,16-17,20-23H2,1H3/t27-,28+/m1/s1.

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

3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 654.81 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[(3R)-8-[3-[4-(cyanomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).