3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide

C33H42N4O8S2 — CID 138680743

About 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide

3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 138680743) has the molecular formula C33H42N4O8S2 and a molecular weight of 686.85 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
• PubChem CID: 138680743
• Molecular Formula: C33H42N4O8S2
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.24
• IUPAC Name: 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
• SMILES: O=C1CCCN1CCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C33H42N4O8S2/c38-28(24-44-29-7-3-8-30(20-29)46(40,41)35-14-18-36-15-4-9-32(36)39)22-34-27-21-33(45-23-27)12-16-37(17-13-33)47(42,43)31-11-10-25-5-1-2-6-26(25)19-31/h1-3,5-8,10-11,19-20,27-28,34-35,38H,4,9,12-18,21-24H2
• InChIKey: IUGIWZPXFMKBRQ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide (CID 138680743) is 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide is O=C1CCCN1CCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?

The InChIKey is IUGIWZPXFMKBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O8S2/c38-28(24-44-29-7-3-8-30(20-29)46(40,41)35-14-18-36-15-4-9-32(36)39)22-34-27-21-33(45-23-27)12-16-37(17-13-33)47(42,43)31-11-10-25-5-1-2-6-26(25)19-31/h1-3,5-8,10-11,19-20,27-28,34-35,38H,4,9,12-18,21-24H2.

What are the key properties of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide?

3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 686.85 g/mol, XLogP of 2.08, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 138680743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).