methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid

C34H29F3N4O9S2 — CID 11535070

IUPACmethyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2nc([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/C32H28N4O7S2.C2HF3O2/c1-43-32(38)24-13-16-26-27(18-24)34-31(33-26)28(17-20-7-9-23(10-8-20)29-19-30(37)36-45(29,41)42)35-44(39,40)25-14-11-22(12-15-25)21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-16,18,28-29,35H,17,19H2,1H3,(H,33,34)(H,36,37);(H,6,7)/t28-,29?;/m0./s1
InChIKeyKOUUAMVSBIABBJ-MKSHZDIXSA-N
MW758.75 g/mol
LogP4.80
Rot. Bonds9

About methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 11535070) has the molecular formula C34H29F3N4O9S2 and a molecular weight of 758.75 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID11535070
Molecular FormulaC34H29F3N4O9S2
Molecular Weight758.75 g/mol
Exact Mass758.13
IUPAC Namemethyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc2nc([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/C32H28N4O7S2.C2HF3O2/c1-43-32(38)24-13-16-26-27(18-24)34-31(33-26)28(17-20-7-9-23(10-8-20)29-19-30(37)36-45(29,41)42)35-44(39,40)25-14-11-22(12-15-25)21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-16,18,28-29,35H,17,19H2,1H3,(H,33,34)(H,36,37);(H,6,7)/t28-,29?;/m0./s1
InChIKeyKOUUAMVSBIABBJ-MKSHZDIXSA-N
XLogP4.80
TPSA201.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.75
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 2-[1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 44413045
methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524942
methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524946
methyl 3-[[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524956
methyl 3-[[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524958
ethyl 4-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
CID 44525439
ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
CID 44525440
methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 90988181
methyl 2-(4-sulfamoylphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylate
CID 45272994
methyl 2-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylanilino]-3H-benzimidazole-5-carboxylate
CID 156014633
methyl 2-[[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693176
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 11535070) is methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc2nc([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 methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KOUUAMVSBIABBJ-MKSHZDIXSA-N. The full InChI is InChI=1S/C32H28N4O7S2.C2HF3O2/c1-43-32(38)24-13-16-26-27(18-24)34-31(33-26)28(17-20-7-9-23(10-8-20)29-19-30(37)36-45(29,41)42)35-44(39,40)25-14-11-22(12-15-25)21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-16,18,28-29,35H,17,19H2,1H3,(H,33,34)(H,36,37);(H,6,7)/t28-,29?;/m0./s1.
What are the key properties of methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 758.75 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11535070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).