N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide

C26H29F3N4O5S2 — CID 89113250

IUPACN-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide
SMILESCc1cc(S(=O)N(C)CCO)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C26H29F3N4O5S2/c1-18-16-22(39(36)32(2)13-14-34)7-6-19(18)8-15-40(37,38)33-11-9-25(10-12-33)24(35)30-23(31-25)20-4-3-5-21(17-20)26(27,28)29/h3-8,15-17,34H,9-14H2,1-2H3,(H,30,31,35)/b15-8+
InChIKeyMGVHVCGMCYAJES-OVCLIPMQSA-N
MW598.67 g/mol
LogP2.67
Rot. Bonds8

About N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide

N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide (PubChem CID 89113250) has the molecular formula C26H29F3N4O5S2 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide
PubChem CID89113250
Molecular FormulaC26H29F3N4O5S2
Molecular Weight598.67 g/mol
Exact Mass598.15
IUPAC NameN-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide
SMILESCc1cc(S(=O)N(C)CCO)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C26H29F3N4O5S2/c1-18-16-22(39(36)32(2)13-14-34)7-6-19(18)8-15-40(37,38)33-11-9-25(10-12-33)24(35)30-23(31-25)20-4-3-5-21(17-20)26(27,28)29/h3-8,15-17,34H,9-14H2,1-2H3,(H,30,31,35)/b15-8+
InChIKeyMGVHVCGMCYAJES-OVCLIPMQSA-N
XLogP2.67
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide?
The IUPAC name of N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide (CID 89113250) is N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide?
The canonical SMILES for N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide is Cc1cc(S(=O)N(C)CCO)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide?
The InChIKey is MGVHVCGMCYAJES-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H29F3N4O5S2/c1-18-16-22(39(36)32(2)13-14-34)7-6-19(18)8-15-40(37,38)33-11-9-25(10-12-33)24(35)30-23(31-25)20-4-3-5-21(17-20)26(27,28)29/h3-8,15-17,34H,9-14H2,1-2H3,(H,30,31,35)/b15-8+.
What are the key properties of N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide?
N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide has a molecular weight of 598.67 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N,3-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfinamide is sourced from PubChem (CID 89113250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).