N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide

C25H20BrF3N4O5S2 — CID 23646433

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(C(F)(F)F)cc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H20BrF3N4O5S2/c26-17-12-16(25(27,28)29)9-10-21(17)39(35,36)32-20(24-30-18-3-1-2-4-19(18)31-24)11-14-5-7-15(8-6-14)22-13-23(34)33-40(22,37)38/h1-10,12,20,22,32H,11,13H2,(H,30,31)(H,33,34)/t20-,22?/m0/s1
InChIKeyJFSQZMHXXBEVPZ-AIBWNMTMSA-N
MW657.49 g/mol
LogP4.50
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 23646433) has the molecular formula C25H20BrF3N4O5S2 and a molecular weight of 657.49 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
PubChem CID23646433
Molecular FormulaC25H20BrF3N4O5S2
Molecular Weight657.49 g/mol
Exact Mass656.00
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(C(F)(F)F)cc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H20BrF3N4O5S2/c26-17-12-16(25(27,28)29)9-10-21(17)39(35,36)32-20(24-30-18-3-1-2-4-19(18)31-24)11-14-5-7-15(8-6-14)22-13-23(34)33-40(22,37)38/h1-10,12,20,22,32H,11,13H2,(H,30,31)(H,33,34)/t20-,22?/m0/s1
InChIKeyJFSQZMHXXBEVPZ-AIBWNMTMSA-N
XLogP4.50
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-{(1s)-2-{4-[(5r)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-[5-(Trifluoromethyl)-1h-Benzimidazol-2-Yl]ethyl}-2,2,2-Trifluoroacetamide
CID 9549200
N-((S)-1-(1H-benzo[d]imidazol-2-yl)-2-(4-((S)-1,1-dioxido-3-oxoisothiazolidin-5-yl)-3-methylphenyl)ethyl)benzenesulfonamide
CID 11226572
Isothiazolidinone (IZD) deriv. 29
CID 23646426
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzene-1-sulfonamide
CID 23646427
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 23646431
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 11607249
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 11671704
(2S)-N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 11693218
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 11699720
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]acetamide
CID 11720639
N-[1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide
CID 21878530
N-[1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-chlorobenzenesulfonamide
CID 21878534

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide (CID 23646433) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide is O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(C(F)(F)F)cc3Br)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JFSQZMHXXBEVPZ-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H20BrF3N4O5S2/c26-17-12-16(25(27,28)29)9-10-21(17)39(35,36)32-20(24-30-18-3-1-2-4-19(18)31-24)11-14-5-7-15(8-6-14)22-13-23(34)33-40(22,37)38/h1-10,12,20,22,32H,11,13H2,(H,30,31)(H,33,34)/t20-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 657.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23646433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).