N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide

C22H29FN2O3S — CID 46575098

IUPACN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
SMILESCC(C)C(NC(=O)CN(C)C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3S/c1-15(2)22(18-6-10-19(23)11-7-18)24-21(26)14-25(4)16(3)17-8-12-20(13-9-17)29(5,27)28/h6-13,15-16,22H,14H2,1-5H3,(H,24,26)
InChIKeyKFMSNQQTPOSYKZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.74
Rot. Bonds8

About N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide

N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide (PubChem CID 46575098) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
PubChem CID46575098
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
SMILESCC(C)C(NC(=O)CN(C)C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3S/c1-15(2)22(18-6-10-19(23)11-7-18)24-21(26)14-25(4)16(3)17-8-12-20(13-9-17)29(5,27)28/h6-13,15-16,22H,14H2,1-5H3,(H,24,26)
InChIKeyKFMSNQQTPOSYKZ-UHFFFAOYSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide (CID 46575098) is N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide is CC(C)C(NC(=O)CN(C)C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
The InChIKey is KFMSNQQTPOSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-15(2)22(18-6-10-19(23)11-7-18)24-21(26)14-25(4)16(3)17-8-12-20(13-9-17)29(5,27)28/h6-13,15-16,22H,14H2,1-5H3,(H,24,26).
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide?
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide has a molecular weight of 420.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide is sourced from PubChem (CID 46575098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).