2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

C19H20F2N4O3S2 — CID 36670264

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C19H20F2N4O3S2/c1-12(13-7-9-14(10-8-13)30(22,27)28)24(2)17(26)11-25-16-6-4-3-5-15(16)23-19(25)29-18(20)21/h3-10,12,18H,11H2,1-2H3,(H2,22,27,28)/t12-/m1/s1
InChIKeyMFEPSDDSBFGYBV-GFCCVEGCSA-N
MW454.52 g/mol
LogP3.22
Rot. Bonds7

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 36670264) has the molecular formula C19H20F2N4O3S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID36670264
Molecular FormulaC19H20F2N4O3S2
Molecular Weight454.52 g/mol
Exact Mass454.09
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESC[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C19H20F2N4O3S2/c1-12(13-7-9-14(10-8-13)30(22,27)28)24(2)17(26)11-25-16-6-4-3-5-15(16)23-19(25)29-18(20)21/h3-10,12,18H,11H2,1-2H3,(H2,22,27,28)/t12-/m1/s1
InChIKeyMFEPSDDSBFGYBV-GFCCVEGCSA-N
XLogP3.22
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide (CID 36670264) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Cn1c(SC(F)F)nc2ccccc21.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is MFEPSDDSBFGYBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F2N4O3S2/c1-12(13-7-9-14(10-8-13)30(22,27)28)24(2)17(26)11-25-16-6-4-3-5-15(16)23-19(25)29-18(20)21/h3-10,12,18H,11H2,1-2H3,(H2,22,27,28)/t12-/m1/s1.
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 454.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 36670264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).