N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide

C25H27FN2O5S — CID 99956197

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H27FN2O5S/c1-18-5-12-22(13-6-18)34(30,31)28(21-10-8-20(26)9-11-21)17-25(29)27(2)16-19-7-14-23(32-3)24(15-19)33-4/h5-15H,16-17H2,1-4H3
InChIKeyPOVXNCAGBHIFCA-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.01
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide (PubChem CID 99956197) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
PubChem CID99956197
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
SMILESCOc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H27FN2O5S/c1-18-5-12-22(13-6-18)34(30,31)28(21-10-8-20(26)9-11-21)17-25(29)27(2)16-19-7-14-23(32-3)24(15-19)33-4/h5-15H,16-17H2,1-4H3
InChIKeyPOVXNCAGBHIFCA-UHFFFAOYSA-N
XLogP4.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
N-[(4-chlorophenyl)methyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-methylacetamide
CID 30397568
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 99956830
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 92684925
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227497
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693458
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132691473
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695187
N-[(4-chlorophenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-methylacetamide
CID 99957537
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132750025
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100710681
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125099336

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide (CID 99956197) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide is COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide?
The InChIKey is POVXNCAGBHIFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-18-5-12-22(13-6-18)34(30,31)28(21-10-8-20(26)9-11-21)17-25(29)27(2)16-19-7-14-23(32-3)24(15-19)33-4/h5-15H,16-17H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide has a molecular weight of 486.57 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide is sourced from PubChem (CID 99956197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).