N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C33H29F3N4O7S2 — CID 11534966

IUPACN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28N4O5S2.C2HF3O2/c1-20-7-16-26-27(17-20)33-31(32-26)28(18-21-8-10-24(11-9-21)29-19-30(36)35-42(29,39)40)34-41(37,38)25-14-12-23(13-15-25)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h2-17,28-29,34H,18-19H2,1H3,(H,32,33)(H,35,36);(H,6,7)/t28-,29?;/m0./s1
InChIKeyZVALFJQRIBHKBS-MKSHZDIXSA-N
MW714.74 g/mol
LogP5.32
Rot. Bonds8

About N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 11534966) has the molecular formula C33H29F3N4O7S2 and a molecular weight of 714.74 g/mol. Its IUPAC name is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID11534966
Molecular FormulaC33H29F3N4O7S2
Molecular Weight714.74 g/mol
Exact Mass714.14
IUPAC NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28N4O5S2.C2HF3O2/c1-20-7-16-26-27(17-20)33-31(32-26)28(18-21-8-10-24(11-9-21)29-19-30(36)35-42(29,39)40)34-41(37,38)25-14-12-23(13-15-25)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h2-17,28-29,34H,18-19H2,1H3,(H,32,33)(H,35,36);(H,6,7)/t28-,29?;/m0./s1
InChIKeyZVALFJQRIBHKBS-MKSHZDIXSA-N
XLogP5.32
TPSA175.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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)-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-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[3-bromo-4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 11607249
(2S)-N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 11693218
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide
CID 23646422
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide
CID 23646423
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-bromo-4-(trifluoromethyl)benzene-1-sulfonamide
CID 23646433
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2,5-bis(trifluoromethyl)benzene-1-sulfonamide
CID 23646434
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 23646437

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 11534966) is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZVALFJQRIBHKBS-MKSHZDIXSA-N. The full InChI is InChI=1S/C31H28N4O5S2.C2HF3O2/c1-20-7-16-26-27(17-20)33-31(32-26)28(18-21-8-10-24(11-9-21)29-19-30(36)35-42(29,39)40)34-41(37,38)25-14-12-23(13-15-25)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h2-17,28-29,34H,18-19H2,1H3,(H,32,33)(H,35,36);(H,6,7)/t28-,29?;/m0./s1.
What are the key properties of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 714.74 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11534966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).