4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide

C26H35F3N4O7S2 — CID 66816197

IUPAC4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1C(F)(F)F)CC2
InChIInChI=1S/C26H35F3N4O7S2/c27-26(28,29)22-18-21(42(39,40)33(13-15-34)14-16-35)7-6-19(22)8-17-41(37,38)32-11-9-25(10-12-32)24(36)30-23(31-25)20-4-2-1-3-5-20/h6-8,17-18,20,34-35H,1-5,9-16H2,(H,30,31,36)/b17-8+
InChIKeyQZBFSXFBVICOCU-CAOOACKPSA-N
MW636.72 g/mol
LogP1.92
Rot. Bonds10

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

4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 66816197) has the molecular formula C26H35F3N4O7S2 and a molecular weight of 636.72 g/mol. Its IUPAC name is 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID66816197
Molecular FormulaC26H35F3N4O7S2
Molecular Weight636.72 g/mol
Exact Mass636.19
IUPAC Name4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1C(F)(F)F)CC2
InChIInChI=1S/C26H35F3N4O7S2/c27-26(28,29)22-18-21(42(39,40)33(13-15-34)14-16-35)7-6-19(22)8-17-41(37,38)32-11-9-25(10-12-32)24(36)30-23(31-25)20-4-2-1-3-5-20/h6-8,17-18,20,34-35H,1-5,9-16H2,(H,30,31,36)/b17-8+
InChIKeyQZBFSXFBVICOCU-CAOOACKPSA-N
XLogP1.92
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.72
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 66816197) is 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide is O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1C(F)(F)F)CC2.
What is the InChIKey of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QZBFSXFBVICOCU-CAOOACKPSA-N. The full InChI is InChI=1S/C26H35F3N4O7S2/c27-26(28,29)22-18-21(42(39,40)33(13-15-34)14-16-35)7-6-19(22)8-17-41(37,38)32-11-9-25(10-12-32)24(36)30-23(31-25)20-4-2-1-3-5-20/h6-8,17-18,20,34-35H,1-5,9-16H2,(H,30,31,36)/b17-8+.
What are the key properties of 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 636.72 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66816197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).