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

C28H22F6N4O7S2 — CID 87906818

IUPACmethyl 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
SMILESCOC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C28H22F6N4O7S2/c1-45-26(40)16-6-7-20-21(9-16)36-25(35-20)22(8-14-2-4-15(5-3-14)23-13-24(39)38-47(23,43)44)37-46(41,42)19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h2-7,9-12,22-23,37H,8,13H2,1H3,(H,35,36)(H,38,39)/t22-,23?/m0/s1
InChIKeyRJHXNAREFJMBQE-NQCNTLBGSA-N
MW704.63 g/mol
LogP4.54
Rot. Bonds8

About 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

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 (PubChem CID 87906818) has the molecular formula C28H22F6N4O7S2 and a molecular weight of 704.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID87906818
Molecular FormulaC28H22F6N4O7S2
Molecular Weight704.63 g/mol
Exact Mass704.08
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C28H22F6N4O7S2/c1-45-26(40)16-6-7-20-21(9-16)36-25(35-20)22(8-14-2-4-15(5-3-14)23-13-24(39)38-47(23,43)44)37-46(41,42)19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h2-7,9-12,22-23,37H,8,13H2,1H3,(H,35,36)(H,38,39)/t22-,23?/m0/s1
InChIKeyRJHXNAREFJMBQE-NQCNTLBGSA-N
XLogP4.54
TPSA164.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.63
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is RJHXNAREFJMBQE-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H22F6N4O7S2/c1-45-26(40)16-6-7-20-21(9-16)36-25(35-20)22(8-14-2-4-15(5-3-14)23-13-24(39)38-47(23,43)44)37-46(41,42)19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h2-7,9-12,22-23,37H,8,13H2,1H3,(H,35,36)(H,38,39)/t22-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 704.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87906818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).