3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C34H46N4O7S2 — CID 138681580

About 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681580) has the molecular formula C34H46N4O7S2 and a molecular weight of 686.90 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681580
• Molecular Formula: C34H46N4O7S2
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.28
• IUPAC Name: 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CNC(C)C)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C34H46N4O7S2/c1-25(2)36-21-26-10-12-27(13-11-26)28-6-4-9-33(18-28)47(42,43)38-16-14-34(15-17-38)20-29(23-45-34)37-22-30(39)24-44-31-7-5-8-32(19-31)46(40,41)35-3/h4-13,18-19,25,29-30,35-37,39H,14-17,20-24H2,1-3H3/t29-,30?/m0/s1
• InChIKey: SEHMGZWRUVIAPQ-UFXYQILXSA-N
• XLogP: 3.10
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681580) is 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CNC(C)C)cc5)c4)CC3)C2)c1.

What is the InChIKey of 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is SEHMGZWRUVIAPQ-UFXYQILXSA-N. The full InChI is InChI=1S/C34H46N4O7S2/c1-25(2)36-21-26-10-12-27(13-11-26)28-6-4-9-33(18-28)47(42,43)38-16-14-34(15-17-38)20-29(23-45-34)37-22-30(39)24-44-31-7-5-8-32(19-31)46(40,41)35-3/h4-13,18-19,25,29-30,35-37,39H,14-17,20-24H2,1-3H3/t29-,30?/m0/s1.

What are the key properties of 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 686.90 g/mol, XLogP of 3.10, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[(3S)-8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).