1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol

C28H38N2O9S2 — CID 139485703

About 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol

1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol (PubChem CID 139485703) has the molecular formula C28H38N2O9S2 and a molecular weight of 610.75 g/mol. Its IUPAC name is 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
• PubChem CID: 139485703
• Molecular Formula: C28H38N2O9S2
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.20
• IUPAC Name: 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
• SMILES: O=S(=O)(CCO)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)OCCC5)CC3)C2)c1
• InChI: InChI=1S/C28H38N2O9S2/c31-12-14-40(33,34)25-5-1-4-24(15-25)38-20-23(32)18-29-22-17-28(39-19-22)8-10-30(11-9-28)41(35,36)26-7-6-21-3-2-13-37-27(21)16-26/h1,4-7,15-16,22-23,29,31-32H,2-3,8-14,17-20H2
• InChIKey: LKURRNGBFLXTLO-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol?

The IUPAC name of 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol (CID 139485703) is 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol.

What is the SMILES notation for 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol?

The canonical SMILES for 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol is O=S(=O)(CCO)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)OCCC5)CC3)C2)c1.

What is the InChIKey of 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol?

The InChIKey is LKURRNGBFLXTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O9S2/c31-12-14-40(33,34)25-5-1-4-24(15-25)38-20-23(32)18-29-22-17-28(39-19-22)8-10-30(11-9-28)41(35,36)26-7-6-21-3-2-13-37-27(21)16-26/h1,4-7,15-16,22-23,29,31-32H,2-3,8-14,17-20H2.

What are the key properties of 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol?

1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol has a molecular weight of 610.75 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-(3,4-dihydro-2H-chromen-7-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol is sourced from PubChem (CID 139485703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).