2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide

C21H27FN2O3S — CID 71845017

IUPAC2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1cc(S(C)(=O)=O)ccc1F)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)16-8-6-15(7-9-16)13-24(4)14-20(25)23-19-12-17(28(5,26)27)10-11-18(19)22/h6-12H,13-14H2,1-5H3,(H,23,25)
InChIKeyRJSLNXPKYZUOJR-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.60
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide

2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide (PubChem CID 71845017) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide
PubChem CID71845017
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1cc(S(C)(=O)=O)ccc1F)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)16-8-6-15(7-9-16)13-24(4)14-20(25)23-19-12-17(28(5,26)27)10-11-18(19)22/h6-12H,13-14H2,1-5H3,(H,23,25)
InChIKeyRJSLNXPKYZUOJR-UHFFFAOYSA-N
XLogP3.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-difluorophenyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 2575958
N-(5-chloro-2-fluorophenyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221530
N-(2-fluoro-5-methylsulfonylphenyl)-2-[1H-indol-4-ylmethyl(methyl)amino]acetamide
CID 167770585
N-(2,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8778357
N-(2,5-difluorophenyl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 28548467
N-(5-chloro-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide;oxalic acid
CID 17401827
5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818859
N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2658802
2-[(4-bromophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2698726
5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
CID 62964722

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide (CID 71845017) is 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide is CN(CC(=O)Nc1cc(S(C)(=O)=O)ccc1F)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide?
The InChIKey is RJSLNXPKYZUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-21(2,3)16-8-6-15(7-9-16)13-24(4)14-20(25)23-19-12-17(28(5,26)27)10-11-18(19)22/h6-12H,13-14H2,1-5H3,(H,23,25).
What are the key properties of 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide?
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 71845017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).