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

C30H23F6N5O7S2 — CID 87981031

IUPACN-[(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
SMILESN#Cc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2ncc(-c3ccccc3)[nH]2)ccc1C1CC(=O)NS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H22F3N5O5S2.C2HF3O2/c29-28(30,31)20-7-4-8-21(13-20)42(38,39)35-23(27-33-16-24(34-27)18-5-2-1-3-6-18)12-17-9-10-22(19(11-17)15-32)25-14-26(37)36-43(25,40)41;3-2(4,5)1(6)7/h1-11,13,16,23,25,35H,12,14H2,(H,33,34)(H,36,37);(H,6,7)/t23-,25?;/m0./s1
InChIKeyUQKXJRACKMLSKA-CPRVELNDSA-N
MW743.66 g/mol
LogP4.75
Rot. Bonds8

About 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

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 (PubChem CID 87981031) has the molecular formula C30H23F6N5O7S2 and a molecular weight of 743.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87981031
Molecular FormulaC30H23F6N5O7S2
Molecular Weight743.66 g/mol
Exact Mass743.09
IUPAC NameN-[(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
SMILESN#Cc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2ncc(-c3ccccc3)[nH]2)ccc1C1CC(=O)NS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H22F3N5O5S2.C2HF3O2/c29-28(30,31)20-7-4-8-21(13-20)42(38,39)35-23(27-33-16-24(34-27)18-5-2-1-3-6-18)12-17-9-10-22(19(11-17)15-32)25-14-26(37)36-43(25,40)41;3-2(4,5)1(6)7/h1-11,13,16,23,25,35H,12,14H2,(H,33,34)(H,36,37);(H,6,7)/t23-,25?;/m0./s1
InChIKeyUQKXJRACKMLSKA-CPRVELNDSA-N
XLogP4.75
TPSA199.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.66
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[(1s)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-(4-Phenyl-1h-Imidazol-2-Yl)ethyl]-3-(Trifluoromethyl)benzenesulfonamide
CID 17749736
N-[(1s)-1-(4-Benzyl-1h-Imidazol-2-Yl)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}ethyl]-3-(Trifluoromethyl)benzenesulfonamide
CID 17749737
N-{(1s)-2-{4-[(5s)-1,1-Dioxido-3-Oxoisothiazolidin-5-Yl]phenyl}-1-[4-(3-Phenylpropyl)-1h-Imidazol-2-Yl]ethyl}-3-Fluorobenzenesulfonamide
CID 17749740
N-(benzenesulfonyl)-4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexane-1-carboxamide
CID 10217416
N-[1-(5-phenyl-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 44446132
N-[1-(5-benzyl-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 44446133
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[3-cyano-4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 23646436
sodium N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-methyl-4-[(5S)-1,1,3-trioxo-4,5-dihydro-1,2-thiazol-2-id-5-yl]phenyl]ethyl]-2-cyanobenzenesulfonamide
CID 44412820
N-[1-[5-(2-phenylethyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 44446134
N-[1-[5-(3-phenylpropyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 44446135
N-[1-[5-(4-phenylbutyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 44446136
3-fluoro-N-[1-(5-phenyl-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 44446138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2ncc(-c3ccccc3)[nH]2)ccc1C1CC(=O)NS1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UQKXJRACKMLSKA-CPRVELNDSA-N. The full InChI is InChI=1S/C28H22F3N5O5S2.C2HF3O2/c29-28(30,31)20-7-4-8-21(13-20)42(38,39)35-23(27-33-16-24(34-27)18-5-2-1-3-6-18)12-17-9-10-22(19(11-17)15-32)25-14-26(37)36-43(25,40)41;3-2(4,5)1(6)7/h1-11,13,16,23,25,35H,12,14H2,(H,33,34)(H,36,37);(H,6,7)/t23-,25?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 743.66 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87981031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).