3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C25H32F3N3O8S2 — CID 138680659

IUPAC3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)C2)c1
InChIInChI=1S/C25H32F3N3O8S2/c1-29-40(33,34)23-4-2-3-21(13-23)37-17-19(32)15-30-18-14-24(38-16-18)9-11-31(12-10-24)41(35,36)22-7-5-20(6-8-22)39-25(26,27)28/h2-8,13,18-19,29-30,32H,9-12,14-17H2,1H3/t18?,19-/m0/s1
InChIKeyGYMMHRXCZOYDQM-GGYWPGCISA-N
MW623.67 g/mol
LogP1.84
Rot. Bonds11

About 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680659) has the molecular formula C25H32F3N3O8S2 and a molecular weight of 623.67 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
PubChem CID138680659
Molecular FormulaC25H32F3N3O8S2
Molecular Weight623.67 g/mol
Exact Mass623.16
IUPAC Name3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)C2)c1
InChIInChI=1S/C25H32F3N3O8S2/c1-29-40(33,34)23-4-2-3-21(13-23)37-17-19(32)15-30-18-14-24(38-16-18)9-11-31(12-10-24)41(35,36)22-7-5-20(6-8-22)39-25(26,27)28/h2-8,13,18-19,29-30,32H,9-12,14-17H2,1H3/t18?,19-/m0/s1
InChIKeyGYMMHRXCZOYDQM-GGYWPGCISA-N
XLogP1.84
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.67
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680659) is 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The InChIKey is GYMMHRXCZOYDQM-GGYWPGCISA-N. The full InChI is InChI=1S/C25H32F3N3O8S2/c1-29-40(33,34)23-4-2-3-21(13-23)37-17-19(32)15-30-18-14-24(38-16-18)9-11-31(12-10-24)41(35,36)22-7-5-20(6-8-22)39-25(26,27)28/h2-8,13,18-19,29-30,32H,9-12,14-17H2,1H3/t18?,19-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
3-[(2S)-2-hydroxy-3-[[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 623.67 g/mol, XLogP of 1.84, 11 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-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).