N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide

C20H22BrFN4O3S — CID 55899461

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1cc(F)ccc1Br)n2C
InChIInChI=1S/C20H22BrFN4O3S/c1-25(2)30(28,29)15-5-7-18-17(11-15)24-19(26(18)3)8-9-20(27)23-12-13-10-14(22)4-6-16(13)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,27)
InChIKeyFSGRGPOCHISBTH-UHFFFAOYSA-N
MW497.39 g/mol
LogP2.97
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide

N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (PubChem CID 55899461) has the molecular formula C20H22BrFN4O3S and a molecular weight of 497.39 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
PubChem CID55899461
Molecular FormulaC20H22BrFN4O3S
Molecular Weight497.39 g/mol
Exact Mass496.06
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1cc(F)ccc1Br)n2C
InChIInChI=1S/C20H22BrFN4O3S/c1-25(2)30(28,29)15-5-7-18-17(11-15)24-19(26(18)3)8-9-20(27)23-12-13-10-14(22)4-6-16(13)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,27)
InChIKeyFSGRGPOCHISBTH-UHFFFAOYSA-N
XLogP2.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580498
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 40606681
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]propanamide
CID 55798701
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 34368790
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
N-(4-chlorophenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580406
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 42932368
N-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 25334806
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-pyrrolidin-1-ylbutyl)propanamide
CID 43064901

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (CID 55899461) is N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1cc(F)ccc1Br)n2C.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The InChIKey is FSGRGPOCHISBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O3S/c1-25(2)30(28,29)15-5-7-18-17(11-15)24-19(26(18)3)8-9-20(27)23-12-13-10-14(22)4-6-16(13)21/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,27).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide has a molecular weight of 497.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 55899461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).