methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate

C26H17F3N2O4S — CID 155599100

IUPACmethyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H17F3N2O4S/c1-35-25(32)17-9-14-23-22(15-17)30-24(21-8-4-6-16-5-2-3-7-20(16)21)31(23)36(33,34)19-12-10-18(11-13-19)26(27,28)29/h2-15H,1H3
InChIKeyQYOBLVPNBCIBHO-UHFFFAOYSA-N
MW510.49 g/mol
LogP5.90
Rot. Bonds4

About methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate

methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate (PubChem CID 155599100) has the molecular formula C26H17F3N2O4S and a molecular weight of 510.49 g/mol. Its IUPAC name is methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate
PubChem CID155599100
Molecular FormulaC26H17F3N2O4S
Molecular Weight510.49 g/mol
Exact Mass510.09
IUPAC Namemethyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H17F3N2O4S/c1-35-25(32)17-9-14-23-22(15-17)30-24(21-8-4-6-16-5-2-3-7-20(16)21)31(23)36(33,34)19-12-10-18(11-13-19)26(27,28)29/h2-15H,1H3
InChIKeyQYOBLVPNBCIBHO-UHFFFAOYSA-N
XLogP5.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate (CID 155599100) is methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate?
The InChIKey is QYOBLVPNBCIBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O4S/c1-35-25(32)17-9-14-23-22(15-17)30-24(21-8-4-6-16-5-2-3-7-20(16)21)31(23)36(33,34)19-12-10-18(11-13-19)26(27,28)29/h2-15H,1H3.
What are the key properties of methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate?
methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate is sourced from PubChem (CID 155599100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).