N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide

C24H23FN2O7S — CID 30152134

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC
InChIInChI=1S/C24H23FN2O7S/c1-31-21-11-17(24(28)26-16-8-9-20-23(10-16)34-14-33-20)19(12-22(21)32-2)27(35(3,29)30)13-15-6-4-5-7-18(15)25/h4-12H,13-14H2,1-3H3,(H,26,28)
InChIKeyMGPQGVHEJHAXCJ-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.79
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide

N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide (PubChem CID 30152134) has the molecular formula C24H23FN2O7S and a molecular weight of 502.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
PubChem CID30152134
Molecular FormulaC24H23FN2O7S
Molecular Weight502.52 g/mol
Exact Mass502.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC
InChIInChI=1S/C24H23FN2O7S/c1-31-21-11-17(24(28)26-16-8-9-20-23(10-16)34-14-33-20)19(12-22(21)32-2)27(35(3,29)30)13-15-6-4-5-7-18(15)25/h4-12H,13-14H2,1-3H3,(H,26,28)
InChIKeyMGPQGVHEJHAXCJ-UHFFFAOYSA-N
XLogP3.79
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(1,3-benzodioxol-5-yl)-2-[ethyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30149167
N-(4-ethylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152029
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 30152034
methyl 2-[[2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]-4,5-dimethoxybenzoate
CID 43889533
N-(4-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152072
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dimethoxybenzamide
CID 43889432
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
N-(5-chloro-2-phenoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 43889527
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxybenzamide
CID 30151119

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide (CID 30152134) is N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide is COc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide?
The InChIKey is MGPQGVHEJHAXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O7S/c1-31-21-11-17(24(28)26-16-8-9-20-23(10-16)34-14-33-20)19(12-22(21)32-2)27(35(3,29)30)13-15-6-4-5-7-18(15)25/h4-12H,13-14H2,1-3H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide has a molecular weight of 502.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide is sourced from PubChem (CID 30152134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).