N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C27H26F3NO5S — CID 167480865

IUPACN-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCOC(C2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO5S/c28-27(29,30)36-19-11-13-20(14-12-19)37(33,34)31-23-15-16-35-26(25(23)32)24-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)24/h1-8,11-14,23-26,31-32H,9-10,15-16H2
InChIKeyONXDMBXXQRODON-UHFFFAOYSA-N
MW533.57 g/mol
LogP4.31
Rot. Bonds5

About N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 167480865) has the molecular formula C27H26F3NO5S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID167480865
Molecular FormulaC27H26F3NO5S
Molecular Weight533.57 g/mol
Exact Mass533.15
IUPAC NameN-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCOC(C2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO5S/c28-27(29,30)36-19-11-13-20(14-12-19)37(33,34)31-23-15-16-35-26(25(23)32)24-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)24/h1-8,11-14,23-26,31-32H,9-10,15-16H2
InChIKeyONXDMBXXQRODON-UHFFFAOYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[(4S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480932
N-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123192782
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379
N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126691146
(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide
CID 140905128
N-spiro[oxane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-yl-4-(trifluoromethoxy)benzenesulfonamide
CID 122188555
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 167480865) is N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCOC(C2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ONXDMBXXQRODON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5S/c28-27(29,30)36-19-11-13-20(14-12-19)37(33,34)31-23-15-16-35-26(25(23)32)24-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)24/h1-8,11-14,23-26,31-32H,9-10,15-16H2.
What are the key properties of N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 533.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 167480865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).