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

C32H28N4O7S2 — CID 11535071

IUPACmethyl 2-[(1S)-1-[(4-phenylphenyl)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)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C32H28N4O7S2/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/h2-16,18,28-29,35H,17,19H2,1H3,(H,33,34)(H,36,37)/t28-,29?/m0/s1
InChIKeyXNESRZBWFVZRNF-XLTVJXRZSA-N
MW644.73 g/mol
LogP4.17
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

methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 11535071) has the molecular formula C32H28N4O7S2 and a molecular weight of 644.73 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.

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
PubChem CID11535071
Molecular FormulaC32H28N4O7S2
Molecular Weight644.73 g/mol
Exact Mass644.14
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
SMILESCOC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C32H28N4O7S2/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/h2-16,18,28-29,35H,17,19H2,1H3,(H,33,34)(H,36,37)/t28-,29?/m0/s1
InChIKeyXNESRZBWFVZRNF-XLTVJXRZSA-N
XLogP4.17
TPSA164.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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?
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 (CID 11535071) 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.
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?
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 is COC(=O)c1ccc2nc([C@H](Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.
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?
The InChIKey is XNESRZBWFVZRNF-XLTVJXRZSA-N. The full InChI is InChI=1S/C32H28N4O7S2/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/h2-16,18,28-29,35H,17,19H2,1H3,(H,33,34)(H,36,37)/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?
methyl 2-[(1S)-1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 644.73 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 11535071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).