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

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

3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 138681980) has the molecular formula C31H41N3O8S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name	3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID	138681980
Molecular Formula	C31H41N3O8S2
Molecular Weight	647.82 g/mol
Exact Mass	647.23
IUPAC Name	3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide
SMILES	COCCCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
InChI	InChI=1S/C31H41N3O8S2/c1-40-17-5-14-33-43(36,37)29-9-4-8-28(19-29)41-23-27(35)21-32-26-20-31(42-22-26)12-15-34(16-13-31)44(38,39)30-11-10-24-6-2-3-7-25(24)18-30/h2-4,6-11,18-19,26-27,32-33,35H,5,12-17,20-23H2,1H3/t26?,27-/m0/s1
InChIKey	SHDKUZPJIKEQPW-GEVKEYJPSA-N
XLogP	2.50
TPSA	143.50 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide (CID 138681980) is 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide.

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

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide is COCCCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

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

The InChIKey is SHDKUZPJIKEQPW-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H41N3O8S2/c1-40-17-5-14-33-43(36,37)29-9-4-8-28(19-29)41-23-27(35)21-32-26-20-31(42-22-26)12-15-34(16-13-31)44(38,39)30-11-10-24-6-2-3-7-25(24)18-30/h2-4,6-11,18-19,26-27,32-33,35H,5,12-17,20-23H2,1H3/t26?,27-/m0/s1.

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

3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 647.82 g/mol, XLogP of 2.50, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 138681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).