[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C21H21F2N3O5S — CID 16624854

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F2N3O5S/c1-14-6-7-15(12-18(14)32(28,29)25-8-10-30-11-9-25)20(27)31-13-19-24-16-4-2-3-5-17(16)26(19)21(22)23/h2-7,12,21H,8-11,13H2,1H3
InChIKeyPSZKJDOONXXBRO-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.12
Rot. Bonds6

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16624854) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16624854
Molecular FormulaC21H21F2N3O5S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H21F2N3O5S/c1-14-6-7-15(12-18(14)32(28,29)25-8-10-30-11-9-25)20(27)31-13-19-24-16-4-2-3-5-17(16)26(19)21(22)23/h2-7,12,21H,8-11,13H2,1H3
InChIKeyPSZKJDOONXXBRO-UHFFFAOYSA-N
XLogP3.12
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

imidazo[1,2-a]pyridin-2-ylmethyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 7761611
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
(3-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 27010764
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16596407
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
[2-oxo-2-(1-phenylethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528946
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55500404
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1127079
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568292
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023466

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 16624854) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PSZKJDOONXXBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5S/c1-14-6-7-15(12-18(14)32(28,29)25-8-10-30-11-9-25)20(27)31-13-19-24-16-4-2-3-5-17(16)26(19)21(22)23/h2-7,12,21H,8-11,13H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 465.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16624854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).