2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide

C21H20FN3O2S — CID 70962446

IUPAC2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nc(C3=CC=C(c4ccccc4F)CC3)[nH]c2c1
InChIInChI=1S/C21H20FN3O2S/c1-25(2)28(26,27)16-11-12-19-20(13-16)24-21(23-19)15-9-7-14(8-10-15)17-5-3-4-6-18(17)22/h3-7,9,11-13H,8,10H2,1-2H3,(H,23,24)
InChIKeyVFOGCBQZQFJPFL-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.21
Rot. Bonds4

About 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide

2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide (PubChem CID 70962446) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
PubChem CID70962446
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nc(C3=CC=C(c4ccccc4F)CC3)[nH]c2c1
InChIInChI=1S/C21H20FN3O2S/c1-25(2)28(26,27)16-11-12-19-20(13-16)24-21(23-19)15-9-7-14(8-10-15)17-5-3-4-6-18(17)22/h3-7,9,11-13H,8,10H2,1-2H3,(H,23,24)
InChIKeyVFOGCBQZQFJPFL-UHFFFAOYSA-N
XLogP4.21
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-1-chloro-2-(2-fluorophenyl)ethenyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 18150483
2-[4-(2-fluorophenyl)phenyl]-3H-benzimidazole-5-sulfonamide
CID 52941877
N,N-dimethyl-2-thiophen-3-yl-3H-benzimidazole-5-sulfonamide
CID 47052816
2-[[6-(dimethylsulfamoyl)-1H-benzimidazol-2-yl]methoxymethyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 45259137
N-(2-methoxyethyl)-N-methyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 23936708
2-(2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65017607
2-(3-chloro-2-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 81265420
2-phenyl-N,N-dipropyl-3H-benzimidazole-5-sulfonamide
CID 15995775
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
5-(3-fluorophenyl)-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine
CID 44525310
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 75391029
2-(2,3-dimethylphenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067938

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide (CID 70962446) is 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2nc(C3=CC=C(c4ccccc4F)CC3)[nH]c2c1.
What is the InChIKey of 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is VFOGCBQZQFJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-25(2)28(26,27)16-11-12-19-20(13-16)24-21(23-19)15-9-7-14(8-10-15)17-5-3-4-6-18(17)22/h3-7,9,11-13H,8,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide?
2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 397.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 70962446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).