3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide

C29H41N3O7S2 — CID 138682104

About 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 138682104) has the molecular formula C29H41N3O7S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 138682104
• Molecular Formula: C29H41N3O7S2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.24
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)C2)c1
• InChI: InChI=1S/C29H41N3O7S2/c1-31(2)40(34,35)27-9-5-8-26(17-27)38-21-25(33)19-30-24-18-29(39-20-24)12-14-32(15-13-29)41(36,37)28-11-10-22-6-3-4-7-23(22)16-28/h5,8-11,16-17,24-25,30,33H,3-4,6-7,12-15,18-21H2,1-2H3/t24?,25-/m0/s1
• InChIKey: ZNHGCOMQMNUOTD-BBMPLOMVSA-N
• XLogP: 2.16
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide (CID 138682104) is 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

The InChIKey is ZNHGCOMQMNUOTD-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H41N3O7S2/c1-31(2)40(34,35)27-9-5-8-26(17-27)38-21-25(33)19-30-24-18-29(39-20-24)12-14-32(15-13-29)41(36,37)28-11-10-22-6-3-4-7-23(22)16-28/h5,8-11,16-17,24-25,30,33H,3-4,6-7,12-15,18-21H2,1-2H3/t24?,25-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 607.80 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 138682104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).