N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C25H22F5NO4S — CID 167480855

IUPACN-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCO[C@H](C(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F5NO4S/c26-18-5-1-16(2-6-18)24(17-3-7-19(27)8-4-17)23-15-20(13-14-34-23)31-36(32,33)22-11-9-21(10-12-22)35-25(28,29)30/h1-12,20,23-24,31H,13-15H2/t20-,23+/m1/s1
InChIKeyUHXKTDHTXSDENJ-OFNKIYASSA-N
MW527.51 g/mol
LogP5.52
Rot. Bonds7

About N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 167480855) has the molecular formula C25H22F5NO4S and a molecular weight of 527.51 g/mol. Its IUPAC name is N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID167480855
Molecular FormulaC25H22F5NO4S
Molecular Weight527.51 g/mol
Exact Mass527.12
IUPAC NameN-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCO[C@H](C(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F5NO4S/c26-18-5-1-16(2-6-18)24(17-3-7-19(27)8-4-17)23-15-20(13-14-34-23)31-36(32,33)22-11-9-21(10-12-22)35-25(28,29)30/h1-12,20,23-24,31H,13-15H2/t20-,23+/m1/s1
InChIKeyUHXKTDHTXSDENJ-OFNKIYASSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]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-[bis(4-fluorophenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine;ethane
CID 168914643
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
4-(trifluoromethoxy)-N-[(1S,3R)-3,4,4-trimethylcyclohexyl]benzenesulfonamide
CID 164862538
4-(trifluoromethoxy)-N-(3,4,4-trimethylcyclohexyl)benzenesulfonamide
CID 164862828
N-[2-[bis(4-fluorophenyl)methyl]morpholin-4-yl]sulfanyl-4-(trifluoromethoxy)aniline
CID 166755879
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67491134
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-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90634047
N-[(4-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862228

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 167480855) is N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CCO[C@H](C(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is UHXKTDHTXSDENJ-OFNKIYASSA-N. The full InChI is InChI=1S/C25H22F5NO4S/c26-18-5-1-16(2-6-18)24(17-3-7-19(27)8-4-17)23-15-20(13-14-34-23)31-36(32,33)22-11-9-21(10-12-22)35-25(28,29)30/h1-12,20,23-24,31H,13-15H2/t20-,23+/m1/s1.
What are the key properties of N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 527.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-[bis(4-fluorophenyl)methyl]oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 167480855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).