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

C33H25ClF6N4O7S2 — CID 87906602

IUPACN-[(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
SMILESO=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)c(C(F)(F)F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C31H24ClF3N4O5S2.C2HF3O2/c32-21-11-9-19(10-12-21)23-14-13-22(16-24(23)31(33,34)35)45(41,42)38-27(30-36-25-3-1-2-4-26(25)37-30)15-18-5-7-20(8-6-18)28-17-29(40)39-46(28,43)44;3-2(4,5)1(6)7/h1-14,16,27-28,38H,15,17H2,(H,36,37)(H,39,40);(H,6,7)/t27-,28?;/m0./s1
InChIKeyNORGKVIMEJNAJD-BJSSTWLPSA-N
MW803.16 g/mol
LogP6.69
Rot. Bonds8

About 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

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 (PubChem CID 87906602) has the molecular formula C33H25ClF6N4O7S2 and a molecular weight of 803.16 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]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(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
PubChem CID87906602
Molecular FormulaC33H25ClF6N4O7S2
Molecular Weight803.16 g/mol
Exact Mass802.08
IUPAC NameN-[(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
SMILESO=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)c(C(F)(F)F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C31H24ClF3N4O5S2.C2HF3O2/c32-21-11-9-19(10-12-21)23-14-13-22(16-24(23)31(33,34)35)45(41,42)38-27(30-36-25-3-1-2-4-26(25)37-30)15-18-5-7-20(8-6-18)28-17-29(40)39-46(28,43)44;3-2(4,5)1(6)7/h1-14,16,27-28,38H,15,17H2,(H,36,37)(H,39,40);(H,6,7)/t27-,28?;/m0./s1
InChIKeyNORGKVIMEJNAJD-BJSSTWLPSA-N
XLogP6.69
TPSA175.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.16
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-chlorobenzenesulfonamide
CID 11671927
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,6-difluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 11686117
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)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,4-dichlorobenzenesulfonamide
CID 11520426
5-bromo-6-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]pyridine-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 87906643
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 23646427
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
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
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]methanesulfonamide
CID 58746849
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-1-phenylmethanesulfonamide
CID 58746581

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]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
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]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)c(C(F)(F)F)c3)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]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NORGKVIMEJNAJD-BJSSTWLPSA-N. The full InChI is InChI=1S/C31H24ClF3N4O5S2.C2HF3O2/c32-21-11-9-19(10-12-21)23-14-13-22(16-24(23)31(33,34)35)45(41,42)38-27(30-36-25-3-1-2-4-26(25)37-30)15-18-5-7-20(8-6-18)28-17-29(40)39-46(28,43)44;3-2(4,5)1(6)7/h1-14,16,27-28,38H,15,17H2,(H,36,37)(H,39,40);(H,6,7)/t27-,28?;/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]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 803.16 g/mol, XLogP of 6.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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]-4-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87906602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).