3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide

C26H36FN3O7S2 — CID 138680736

IUPAC3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)N(C)C)c2)CO3)c1
InChIInChI=1S/C26H36FN3O7S2/c1-19-7-8-24(27)25(13-19)39(34,35)30-11-9-26(10-12-30)15-20(17-37-26)28-16-21(31)18-36-22-5-4-6-23(14-22)38(32,33)29(2)3/h4-8,13-14,20-21,28,31H,9-12,15-18H2,1-3H3/t20?,21-/m0/s1
InChIKeyNJFIJYQPZYOIQV-LBAQZLPGSA-N
MW585.72 g/mol
LogP1.73
Rot. Bonds10

About 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide

3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 138680736) has the molecular formula C26H36FN3O7S2 and a molecular weight of 585.72 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID138680736
Molecular FormulaC26H36FN3O7S2
Molecular Weight585.72 g/mol
Exact Mass585.20
IUPAC Name3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)N(C)C)c2)CO3)c1
InChIInChI=1S/C26H36FN3O7S2/c1-19-7-8-24(27)25(13-19)39(34,35)30-11-9-26(10-12-30)15-20(17-37-26)28-16-21(31)18-36-22-5-4-6-23(14-22)38(32,33)29(2)3/h4-8,13-14,20-21,28,31H,9-12,15-18H2,1-3H3/t20?,21-/m0/s1
InChIKeyNJFIJYQPZYOIQV-LBAQZLPGSA-N
XLogP1.73
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide (CID 138680736) is 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)CC(NC[C@H](O)COc2cccc(S(=O)(=O)N(C)C)c2)CO3)c1.
What is the InChIKey of 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NJFIJYQPZYOIQV-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H36FN3O7S2/c1-19-7-8-24(27)25(13-19)39(34,35)30-11-9-26(10-12-30)15-20(17-37-26)28-16-21(31)18-36-22-5-4-6-23(14-22)38(32,33)29(2)3/h4-8,13-14,20-21,28,31H,9-12,15-18H2,1-3H3/t20?,21-/m0/s1.
What are the key properties of 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide?
3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 585.72 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[8-(2-fluoro-5-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 138680736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).