methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride

C78H52ClF9N6O12S3 — CID 167648377

IUPACmethyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2S(=O)(=O)c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C26H17F3N2O4S.C19H14N2O2.C7H4ClF3O2S/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;1-35-25(32)17-9-14-22-23(15-17)31(36(33,34)19-12-10-18(11-13-19)26(27,28)29)24(30-22)21-8-4-6-16-5-2-3-7-20(16)21;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h2*2-15H,1H3;2-11H,1H3,(H,20,21);1-4H
InChIKeyQFBNZDYGLQECLV-UHFFFAOYSA-N
MW1567.94 g/mol
LogP18.60
Rot. Bonds11

About methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride

methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 167648377) has the molecular formula C78H52ClF9N6O12S3 and a molecular weight of 1567.94 g/mol. Its IUPAC name is methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Namemethyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID167648377
Molecular FormulaC78H52ClF9N6O12S3
Molecular Weight1567.94 g/mol
Exact Mass1566.24
IUPAC Namemethyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2S(=O)(=O)c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C26H17F3N2O4S.C19H14N2O2.C7H4ClF3O2S/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;1-35-25(32)17-9-14-22-23(15-17)31(36(33,34)19-12-10-18(11-13-19)26(27,28)29)24(30-22)21-8-4-6-16-5-2-3-7-20(16)21;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h2*2-15H,1H3;2-11H,1H3,(H,20,21);1-4H
InChIKeyQFBNZDYGLQECLV-UHFFFAOYSA-N
XLogP18.60
TPSA245.64 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001567.94
LogP ≤ 518.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride with MolForge

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Related Compounds

methyl 2-[1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
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methyl 2-[[methyl-[2-methyl-6-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3H-benzimidazole-5-carboxylate
CID 58101776
methyl 2-[(1S)-1-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-[4-(1,1-dihydroxy-3-oxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 87906815
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
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Methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate
CID 155598877
Methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate
CID 155599100
1-[4-[(E)-2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethenyl]phenyl]ethanone;5-methyl-2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;5-methyl-2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 157425561
2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzamide;1-[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
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CID 158684285
ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate;N-[2-[2-[2-(4-methylphenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide;2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]aniline
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CID 161640545

Frequently Asked Questions

What is the IUPAC name of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride (CID 167648377) is methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride is COC(=O)c1ccc2c(c1)nc(-c1cccc3ccccc13)n2S(=O)(=O)c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.COC(=O)c1ccc2nc(-c3cccc4ccccc34)n(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1.O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is QFBNZDYGLQECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H17F3N2O4S.C19H14N2O2.C7H4ClF3O2S/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;1-35-25(32)17-9-14-22-23(15-17)31(36(33,34)19-12-10-18(11-13-19)26(27,28)29)24(30-22)21-8-4-6-16-5-2-3-7-20(16)21;1-23-19(22)13-9-10-16-17(11-13)21-18(20-16)15-8-4-6-12-5-2-3-7-14(12)15;8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h2*2-15H,1H3;2-11H,1H3,(H,20,21);1-4H.
What are the key properties of methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride?
methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 1567.94 g/mol, XLogP of 18.60, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;methyl 2-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole-5-carboxylate;4-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 167648377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).