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

C27H26F3NO4S — CID 167480932

IUPACN-[(4S)-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)(N[C@H]1CCOC(C2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO4S/c28-27(29,30)35-21-11-13-22(14-12-21)36(32,33)31-20-15-16-34-25(17-20)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,20,25-26,31H,9-10,15-17H2/t20-,25?/m0/s1
InChIKeyIGQVBDSKSHXNAM-JINQPTGOSA-N
MW517.57 g/mol
LogP5.34
Rot. Bonds5

About 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

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 (PubChem CID 167480932) has the molecular formula C27H26F3NO4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID167480932
Molecular FormulaC27H26F3NO4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC NameN-[(4S)-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)(N[C@H]1CCOC(C2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO4S/c28-27(29,30)35-21-11-13-22(14-12-21)36(32,33)31-20-15-16-34-25(17-20)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,20,25-26,31H,9-10,15-17H2/t20-,25?/m0/s1
InChIKeyIGQVBDSKSHXNAM-JINQPTGOSA-N
XLogP5.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine
CID 167480879
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
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-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416
N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480855
N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78323204
4-(trifluoromethoxy)-N-[(1S,3R)-3,4,4-trimethylcyclohexyl]benzenesulfonamide
CID 164862538
4-(trifluoromethoxy)-N-(3,4,4-trimethylcyclohexyl)benzenesulfonamide
CID 164862828
N-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123192782
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
CID 166592840
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(N[C@H]1CCOC(C2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is IGQVBDSKSHXNAM-JINQPTGOSA-N. The full InChI is InChI=1S/C27H26F3NO4S/c28-27(29,30)35-21-11-13-22(14-12-21)36(32,33)31-20-15-16-34-25(17-20)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,20,25-26,31H,9-10,15-17H2/t20-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 517.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167480932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).