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

C21H21F3N4O7S2 — CID 11699720

IUPACN-[(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
SMILESCS(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O5S2.C2HF3O2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28;3-2(4,5)1(6)7/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24);(H,6,7)/t16-,17-;/m0./s1
InChIKeyOHQNGRUNZKQPFI-QJHJCNPRSA-N
MW562.55 g/mol
LogP1.92
Rot. Bonds6

About 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

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 (PubChem CID 11699720) has the molecular formula C21H21F3N4O7S2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11699720
Molecular FormulaC21H21F3N4O7S2
Molecular Weight562.55 g/mol
Exact Mass562.08
IUPAC NameN-[(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
SMILESCS(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4O5S2.C2HF3O2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28;3-2(4,5)1(6)7/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24);(H,6,7)/t16-,17-;/m0./s1
InChIKeyOHQNGRUNZKQPFI-QJHJCNPRSA-N
XLogP1.92
TPSA175.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OHQNGRUNZKQPFI-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H20N4O5S2.C2HF3O2/c1-29(25,26)22-16(19-20-14-4-2-3-5-15(14)21-19)10-12-6-8-13(9-7-12)17-11-18(24)23-30(17,27)28;3-2(4,5)1(6)7/h2-9,16-17,22H,10-11H2,1H3,(H,20,21)(H,23,24);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 562.55 g/mol, XLogP of 1.92, 6 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-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11699720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).