2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide

C21H27FN2O6S — CID 30152346

IUPAC2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
SMILESCOC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O6S/c1-14(13-28-2)23-21(25)16-10-19(29-3)20(30-4)11-18(16)24(31(5,26)27)12-15-8-6-7-9-17(15)22/h6-11,14H,12-13H2,1-5H3,(H,23,25)/t14-/m1/s1
InChIKeyNSFSSIPQRCQEFQ-CQSZACIVSA-N
MW454.52 g/mol
LogP2.57
Rot. Bonds10

About 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide (PubChem CID 30152346) has the molecular formula C21H27FN2O6S and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
PubChem CID30152346
Molecular FormulaC21H27FN2O6S
Molecular Weight454.52 g/mol
Exact Mass454.16
IUPAC Name2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
SMILESCOC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C21H27FN2O6S/c1-14(13-28-2)23-21(25)16-10-19(29-3)20(30-4)11-18(16)24(31(5,26)27)12-15-8-6-7-9-17(15)22/h6-11,14H,12-13H2,1-5H3,(H,23,25)/t14-/m1/s1
InChIKeyNSFSSIPQRCQEFQ-CQSZACIVSA-N
XLogP2.57
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 30152333
N-(4-acetamidophenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152189
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-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
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 30151941
N-(4-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152072
N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 30152134
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
N-(5-chloro-2-phenoxyphenyl)-2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzamide
CID 43889527
N-[2-(4-ethylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30152291

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide (CID 30152346) is 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide is COC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide?
The InChIKey is NSFSSIPQRCQEFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27FN2O6S/c1-14(13-28-2)23-21(25)16-10-19(29-3)20(30-4)11-18(16)24(31(5,26)27)12-15-8-6-7-9-17(15)22/h6-11,14H,12-13H2,1-5H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide?
2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide has a molecular weight of 454.52 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide is sourced from PubChem (CID 30152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).