3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide

C25H27FN2O4S — CID 16551450

IUPAC3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide
SMILESCOc1ccc(N(CCC(=O)NCc2ccccc2F)S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H27FN2O4S/c1-18-8-13-23(16-19(18)2)33(30,31)28(21-9-11-22(32-3)12-10-21)15-14-25(29)27-17-20-6-4-5-7-24(20)26/h4-13,16H,14-15,17H2,1-3H3,(H,27,29)
InChIKeyIYRHSHYUKCFLQG-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.35
Rot. Bonds9

About 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide

3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 16551450) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID16551450
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide
SMILESCOc1ccc(N(CCC(=O)NCc2ccccc2F)S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H27FN2O4S/c1-18-8-13-23(16-19(18)2)33(30,31)28(21-9-11-22(32-3)12-10-21)15-14-25(29)27-17-20-6-4-5-7-24(20)26/h4-13,16H,14-15,17H2,1-3H3,(H,27,29)
InChIKeyIYRHSHYUKCFLQG-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 53280530
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 2231836
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1324576
N-[(2-fluorophenyl)methyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 53279394
N-(4-methoxyphenyl)-3,4-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 18108554
3-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113144057
3-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113142476
N-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109020684
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 30228683
3-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113143416
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1118203
3-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113143546

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide (CID 16551450) is 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide is COc1ccc(N(CCC(=O)NCc2ccccc2F)S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is IYRHSHYUKCFLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-18-8-13-23(16-19(18)2)33(30,31)28(21-9-11-22(32-3)12-10-21)15-14-25(29)27-17-20-6-4-5-7-24(20)26/h4-13,16H,14-15,17H2,1-3H3,(H,27,29).
What are the key properties of 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide?
3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 470.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 16551450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).