methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate

C26H17N3O4S — CID 164941932

IUPACmethyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3ccc(C(=O)OC)cc32)cc1
InChIInChI=1S/C26H17N3O4S/c1-27-19-11-13-20(14-12-19)34(31,32)29-24-16-18(26(30)33-2)10-15-23(24)28-25(29)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,2H3
InChIKeyXEXCJGSUWLREHN-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.43
Rot. Bonds4

About methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate

methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate (PubChem CID 164941932) has the molecular formula C26H17N3O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
PubChem CID164941932
Molecular FormulaC26H17N3O4S
Molecular Weight467.51 g/mol
Exact Mass467.09
IUPAC Namemethyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
SMILES[C-]#[N+]c1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3ccc(C(=O)OC)cc32)cc1
InChIInChI=1S/C26H17N3O4S/c1-27-19-11-13-20(14-12-19)34(31,32)29-24-16-18(26(30)33-2)10-15-23(24)28-25(29)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,2H3
InChIKeyXEXCJGSUWLREHN-UHFFFAOYSA-N
XLogP5.43
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-methoxycarbonyl-2-naphthalen-1-ylbenzimidazole-1-sulfinate
CID 155598940
methyl 1-(2-methoxyphenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 164941917
[3-(3-fluorophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazol-5-yl]-morpholin-4-ylmethanone
CID 164941900
6-(1-methoxyethenyl)-1-methyl-2-naphthalen-1-ylbenzimidazole
CID 155598973
methyl 3-methyl-2-quinolin-4-ylbenzimidazole-5-carboxylate
CID 139001927
methyl 4-isocyano-3-isoquinolin-4-ylbenzoate
CID 87342970
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
methyl 3-isocyanobenzoate
CID 2759890
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate
CID 10715529
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
ethane;(6-ethenyl-2-naphthalen-1-ylbenzimidazol-1-yl)-(4-methylphenyl)methanone
CID 155599018

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate (CID 164941932) is methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate is [C-]#[N+]c1ccc(S(=O)(=O)n2c(-c3cccc4ccccc34)nc3ccc(C(=O)OC)cc32)cc1.
What is the InChIKey of methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate?
The InChIKey is XEXCJGSUWLREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4S/c1-27-19-11-13-20(14-12-19)34(31,32)29-24-16-18(26(30)33-2)10-15-23(24)28-25(29)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,2H3.
What are the key properties of methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate?
methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-isocyanophenyl)sulfonyl-2-naphthalen-1-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 164941932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).