methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate

C19H19F2N3O4S — CID 25330309

IUPACmethyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C19H19F2N3O4S/c1-11-8-9-13(18(25)28-3)10-16(11)29(26,27)23-12(2)17-22-14-6-4-5-7-15(14)24(17)19(20)21/h4-10,12,19,23H,1-3H3/t12-/m0/s1
InChIKeyAZEVFHAFQUWNMI-LBPRGKRZSA-N
MW423.44 g/mol
LogP3.57
Rot. Bonds6

About methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate

methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate (PubChem CID 25330309) has the molecular formula C19H19F2N3O4S and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate
PubChem CID25330309
Molecular FormulaC19H19F2N3O4S
Molecular Weight423.44 g/mol
Exact Mass423.11
IUPAC Namemethyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c1
InChIInChI=1S/C19H19F2N3O4S/c1-11-8-9-13(18(25)28-3)10-16(11)29(26,27)23-12(2)17-22-14-6-4-5-7-15(14)24(17)19(20)21/h4-10,12,19,23H,1-3H3/t12-/m0/s1
InChIKeyAZEVFHAFQUWNMI-LBPRGKRZSA-N
XLogP3.57
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330658
2-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-methylbenzenesulfonamide
CID 25330657
3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 25358247
4-bromo-N-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3-methylbenzenesulfonamide
CID 41022522
N-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 41023615
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16624854
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 47022484
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate (CID 25330309) is methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N[C@@H](C)c2nc3ccccc3n2C(F)F)c1.
What is the InChIKey of methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate?
The InChIKey is AZEVFHAFQUWNMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F2N3O4S/c1-11-8-9-13(18(25)28-3)10-16(11)29(26,27)23-12(2)17-22-14-6-4-5-7-15(14)24(17)19(20)21/h4-10,12,19,23H,1-3H3/t12-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate?
methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate has a molecular weight of 423.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 25330309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).