methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate

C17H11F3N4O4S — CID 75397506

IUPACmethyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C17H11F3N4O4S/c1-28-15(25)11-3-2-4-13-14(11)23-16(22-13)24-29(26,27)10-6-5-9(8-21)12(7-10)17(18,19)20/h2-7H,1H3,(H2,22,23,24)
InChIKeyNDLPQHHXNZQZSG-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate

methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate (PubChem CID 75397506) has the molecular formula C17H11F3N4O4S and a molecular weight of 424.36 g/mol. Its IUPAC name is methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate
PubChem CID75397506
Molecular FormulaC17H11F3N4O4S
Molecular Weight424.36 g/mol
Exact Mass424.05
IUPAC Namemethyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C17H11F3N4O4S/c1-28-15(25)11-3-2-4-13-14(11)23-16(22-13)24-29(26,27)10-6-5-9(8-21)12(7-10)17(18,19)20/h2-7H,1H3,(H2,22,23,24)
InChIKeyNDLPQHHXNZQZSG-UHFFFAOYSA-N
XLogP3.04
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate (CID 75397506) is methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)nc12.
What is the InChIKey of methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate?
The InChIKey is NDLPQHHXNZQZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O4S/c1-28-15(25)11-3-2-4-13-14(11)23-16(22-13)24-29(26,27)10-6-5-9(8-21)12(7-10)17(18,19)20/h2-7H,1H3,(H2,22,23,24).
What are the key properties of methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate?
methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate has a molecular weight of 424.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 75397506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).