2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide

C26H29FN2O5S — CID 30152034

IUPAC2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC
InChIInChI=1S/C26H29FN2O5S/c1-17(2)18-10-12-20(13-11-18)28-26(30)21-14-24(33-3)25(34-4)15-23(21)29(35(5,31)32)16-19-8-6-7-9-22(19)27/h6-15,17H,16H2,1-5H3,(H,28,30)
InChIKeyACHKNEGFRLRCTE-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.18
Rot. Bonds9

About 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 30152034) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide
PubChem CID30152034
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC
InChIInChI=1S/C26H29FN2O5S/c1-17(2)18-10-12-20(13-11-18)28-26(30)21-14-24(33-3)25(34-4)15-23(21)29(35(5,31)32)16-19-8-6-7-9-22(19)27/h6-15,17H,16H2,1-5H3,(H,28,30)
InChIKeyACHKNEGFRLRCTE-UHFFFAOYSA-N
XLogP5.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152189
N-(3-chloro-4-methoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152157
N-(4-ethylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152029
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152134
methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate
CID 43889533
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30152346
N-(4-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152072
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 30152333
N-(5-chloro-2-phenoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 43889527
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 30151941
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
CID 43889436

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide (CID 30152034) is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide is COc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is ACHKNEGFRLRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-17(2)18-10-12-20(13-11-18)28-26(30)21-14-24(33-3)25(34-4)15-23(21)29(35(5,31)32)16-19-8-6-7-9-22(19)27/h6-15,17H,16H2,1-5H3,(H,28,30).
What are the key properties of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide?
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 500.59 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 30152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).