methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate

C27H29FN2O9S — CID 43889533

IUPACmethyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C27H29FN2O9S/c1-35-22-11-17(27(32)39-5)20(13-24(22)37-3)29-26(31)18-12-23(36-2)25(38-4)14-21(18)30(40(6,33)34)15-16-9-7-8-10-19(16)28/h7-14H,15H2,1-6H3,(H,29,31)
InChIKeyNBKTVRXGXDIXPD-UHFFFAOYSA-N
MW576.60 g/mol
LogP3.87
Rot. Bonds11

About methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate (PubChem CID 43889533) has the molecular formula C27H29FN2O9S and a molecular weight of 576.60 g/mol. Its IUPAC name is methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate
PubChem CID43889533
Molecular FormulaC27H29FN2O9S
Molecular Weight576.60 g/mol
Exact Mass576.16
IUPAC Namemethyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C27H29FN2O9S/c1-35-22-11-17(27(32)39-5)20(13-24(22)37-3)29-26(31)18-12-23(36-2)25(38-4)14-21(18)30(40(6,33)34)15-16-9-7-8-10-19(16)28/h7-14H,15H2,1-6H3,(H,29,31)
InChIKeyNBKTVRXGXDIXPD-UHFFFAOYSA-N
XLogP3.87
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamidophenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152189
N-(4-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152072
N-(4-ethylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152029
N-(3-chloro-4-methoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152157
N-(5-chloro-2-phenoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 43889527
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 30152034
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152134
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30152346
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 30152333
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 30151941
N-[2-(4-ethylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30152291
2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(2-methoxyphenyl)benzamide
CID 30149122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate (CID 43889533) is methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is NBKTVRXGXDIXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O9S/c1-35-22-11-17(27(32)39-5)20(13-24(22)37-3)29-26(31)18-12-23(36-2)25(38-4)14-21(18)30(40(6,33)34)15-16-9-7-8-10-19(16)28/h7-14H,15H2,1-6H3,(H,29,31).
What are the key properties of methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 576.60 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 43889533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).