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

C33H29F3N4O5S2 — CID 87906891

IUPACN-[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
SMILESO=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)N1
InChIInChI=1S/C33H29F3N4O5S2/c34-33(35,36)25-12-7-13-26(19-25)46(42,43)39-27(18-21-14-16-22(17-15-21)28-20-29(41)40-47(28,44)45)32-37-30(23-8-3-1-4-9-23)31(38-32)24-10-5-2-6-11-24/h1-17,19,27-28,30-31,39H,18,20H2,(H,37,38)(H,40,41)/t27?,28?,30-,31+
InChIKeySQCZKUKBXJYSPZ-SMJXXFOZSA-N
MW682.75 g/mol
LogP4.97
Rot. Bonds9

About 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

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 (PubChem CID 87906891) has the molecular formula C33H29F3N4O5S2 and a molecular weight of 682.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID87906891
Molecular FormulaC33H29F3N4O5S2
Molecular Weight682.75 g/mol
Exact Mass682.15
IUPAC NameN-[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
SMILESO=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)N1
InChIInChI=1S/C33H29F3N4O5S2/c34-33(35,36)25-12-7-13-26(19-25)46(42,43)39-27(18-21-14-16-22(17-15-21)28-20-29(41)40-47(28,44)45)32-37-30(23-8-3-1-4-9-23)31(38-32)24-10-5-2-6-11-24/h1-17,19,27-28,30-31,39H,18,20H2,(H,37,38)(H,40,41)/t27?,28?,30-,31+
InChIKeySQCZKUKBXJYSPZ-SMJXXFOZSA-N
XLogP4.97
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.75
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 87906818
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
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-[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
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 58746753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3)cc2)S(=O)(=O)N1.
What is the InChIKey of 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?
The InChIKey is SQCZKUKBXJYSPZ-SMJXXFOZSA-N. The full InChI is InChI=1S/C33H29F3N4O5S2/c34-33(35,36)25-12-7-13-26(19-25)46(42,43)39-27(18-21-14-16-22(17-15-21)28-20-29(41)40-47(28,44)45)32-37-30(23-8-3-1-4-9-23)31(38-32)24-10-5-2-6-11-24/h1-17,19,27-28,30-31,39H,18,20H2,(H,37,38)(H,40,41)/t27?,28?,30-,31+.
What are the key properties of 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?
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 has a molecular weight of 682.75 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87906891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).