N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide

C30H25F2N5O3S — CID 144505810

IUPACN-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
SMILESCc1cc2ncn(CC(=O)/N=C(/Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(N)(=O)=O)c3)c2cc1C
InChIInChI=1S/C30H25F2N5O3S/c1-18-9-26-28(10-19(18)2)37(17-35-26)16-29(38)36-27(13-20-11-22(31)15-23(32)12-20)30-25(7-4-8-34-30)21-5-3-6-24(14-21)41(33,39)40/h3-12,14-15,17H,13,16H2,1-2H3,(H2,33,39,40)/b36-27-
InChIKeyGAQCBMVUJQKDJQ-RLANJUCJSA-N
MW573.63 g/mol
LogP4.90
Rot. Bonds7

About N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide

N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide (PubChem CID 144505810) has the molecular formula C30H25F2N5O3S and a molecular weight of 573.63 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
PubChem CID144505810
Molecular FormulaC30H25F2N5O3S
Molecular Weight573.63 g/mol
Exact Mass573.16
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
SMILESCc1cc2ncn(CC(=O)/N=C(/Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(N)(=O)=O)c3)c2cc1C
InChIInChI=1S/C30H25F2N5O3S/c1-18-9-26-28(10-19(18)2)37(17-35-26)16-29(38)36-27(13-20-11-22(31)15-23(32)12-20)30-25(7-4-8-34-30)21-5-3-6-24(14-21)41(33,39)40/h3-12,14-15,17H,13,16H2,1-2H3,(H2,33,39,40)/b36-27-
InChIKeyGAQCBMVUJQKDJQ-RLANJUCJSA-N
XLogP4.90
TPSA120.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide (CID 144505810) is N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide is Cc1cc2ncn(CC(=O)/N=C(/Cc3cc(F)cc(F)c3)c3ncccc3-c3cccc(S(N)(=O)=O)c3)c2cc1C.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
The InChIKey is GAQCBMVUJQKDJQ-RLANJUCJSA-N. The full InChI is InChI=1S/C30H25F2N5O3S/c1-18-9-26-28(10-19(18)2)37(17-35-26)16-29(38)36-27(13-20-11-22(31)15-23(32)12-20)30-25(7-4-8-34-30)21-5-3-6-24(14-21)41(33,39)40/h3-12,14-15,17H,13,16H2,1-2H3,(H2,33,39,40)/b36-27-.
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide has a molecular weight of 573.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethylidene]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 144505810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).