N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C25H27F3N4O5S2 — CID 87906869

IUPACN-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=N[C@@H]4CCCC[C@H]4N3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H27F3N4O5S2/c26-25(27,28)17-4-3-5-18(13-17)38(34,35)31-21(24-29-19-6-1-2-7-20(19)30-24)12-15-8-10-16(11-9-15)22-14-23(33)32-39(22,36)37/h3-5,8-11,13,19-22,31H,1-2,6-7,12,14H2,(H,29,30)(H,32,33)/t19-,20-,21?,22?/m1/s1
InChIKeyXPSGWVVNHHGCGL-JTVPBKEVSA-N
MW584.64 g/mol
LogP2.80
Rot. Bonds7

About N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87906869) has the molecular formula C25H27F3N4O5S2 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID87906869
Molecular FormulaC25H27F3N4O5S2
Molecular Weight584.64 g/mol
Exact Mass584.14
IUPAC NameN-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=N[C@@H]4CCCC[C@H]4N3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H27F3N4O5S2/c26-25(27,28)17-4-3-5-18(13-17)38(34,35)31-21(24-29-19-6-1-2-7-20(19)30-24)12-15-8-10-16(11-9-15)22-14-23(33)32-39(22,36)37/h3-5,8-11,13,19-22,31H,1-2,6-7,12,14H2,(H,29,30)(H,32,33)/t19-,20-,21?,22?/m1/s1
InChIKeyXPSGWVVNHHGCGL-JTVPBKEVSA-N
XLogP2.80
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[1-[(4S,5R)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 87906891
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 23646435
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11607214
N-[(1S)-2-[3-cyano-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87981031
3-fluoro-N-[1-[5-[(3-methoxyphenyl)methyl]-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 58746832
3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 58746752
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11607043
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87906602
N-[2-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58746609
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 11535071
N-[2-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119986055
N-(2-cyclohexyl-2-hydroxyethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 56764333

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 87906869) is N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=N[C@@H]4CCCC[C@H]4N3)cc2)S(=O)(=O)N1.
What is the InChIKey of N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XPSGWVVNHHGCGL-JTVPBKEVSA-N. The full InChI is InChI=1S/C25H27F3N4O5S2/c26-25(27,28)17-4-3-5-18(13-17)38(34,35)31-21(24-29-19-6-1-2-7-20(19)30-24)12-15-8-10-16(11-9-15)22-14-23(33)32-39(22,36)37/h3-5,8-11,13,19-22,31H,1-2,6-7,12,14H2,(H,29,30)(H,32,33)/t19-,20-,21?,22?/m1/s1.
What are the key properties of N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 584.64 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87906869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).