N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide

C24H25Br2F3N4O3S — CID 168786175

IUPACN-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C(F)(F)F)[nH]2)cc1S(=O)N(CCCCCCBr)c1ccc(Br)cc1
InChIInChI=1S/C24H25Br2F3N4O3S/c1-36-20-11-8-17(31-22(34)19-15-30-23(32-19)24(27,28)29)14-21(20)37(35)33(13-5-3-2-4-12-25)18-9-6-16(26)7-10-18/h6-11,14-15H,2-5,12-13H2,1H3,(H,30,32)(H,31,34)
InChIKeyWPASTGVZFFSOJK-UHFFFAOYSA-N
MW666.36 g/mol
LogP6.94
Rot. Bonds12

About N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide

N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide (PubChem CID 168786175) has the molecular formula C24H25Br2F3N4O3S and a molecular weight of 666.36 g/mol. Its IUPAC name is N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
PubChem CID168786175
Molecular FormulaC24H25Br2F3N4O3S
Molecular Weight666.36 g/mol
Exact Mass664.00
IUPAC NameN-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C(F)(F)F)[nH]2)cc1S(=O)N(CCCCCCBr)c1ccc(Br)cc1
InChIInChI=1S/C24H25Br2F3N4O3S/c1-36-20-11-8-17(31-22(34)19-15-30-23(32-19)24(27,28)29)14-21(20)37(35)33(13-5-3-2-4-12-25)18-9-6-16(26)7-10-18/h6-11,14-15H,2-5,12-13H2,1H3,(H,30,32)(H,31,34)
InChIKeyWPASTGVZFFSOJK-UHFFFAOYSA-N
XLogP6.94
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.36
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-tert-butylphenyl)sulfamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 156859652
N-[3-(4-bromophenyl)sulfinamoyl-4-methoxyphenyl]-2-(2-methoxyphenyl)-1H-imidazole-5-carboxamide
CID 168786275
N-[3-[6-azidohexyl-(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]-1H-imidazole-5-carboxamide
CID 166748366
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
5-bromo-N-(3-bromo-4-methoxyphenyl)pyridine-2-carboxamide
CID 63999815
4-methoxy-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 45494073
4-bromo-N-(4-chloro-3-methoxyphenyl)benzamide
CID 107271772
5-bromo-N-(4-ethoxy-3-methoxyphenyl)pyridine-2-carboxamide
CID 62952861
N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
6-bromo-N-(3-hydroxy-4-methoxyphenyl)pyridine-3-carboxamide
CID 66465082
N-[3-[(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]-4-fluorobenzamide
CID 26850573
4-bromo-N-(4-ethoxy-3-methoxyphenyl)-1H-pyrrole-2-carboxamide
CID 17459532

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide (CID 168786175) is N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide is COc1ccc(NC(=O)c2cnc(C(F)(F)F)[nH]2)cc1S(=O)N(CCCCCCBr)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
The InChIKey is WPASTGVZFFSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2F3N4O3S/c1-36-20-11-8-17(31-22(34)19-15-30-23(32-19)24(27,28)29)14-21(20)37(35)33(13-5-3-2-4-12-25)18-9-6-16(26)7-10-18/h6-11,14-15H,2-5,12-13H2,1H3,(H,30,32)(H,31,34).
What are the key properties of N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide?
N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide has a molecular weight of 666.36 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-bromohexyl-(4-bromophenyl)sulfinamoyl]-4-methoxyphenyl]-2-(trifluoromethyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 168786175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).