4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide

C21H25FN2O4S — CID 9463969

IUPAC4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccccc2F)cc1
InChIInChI=1S/C21H25FN2O4S/c1-16(25)17-10-12-19(13-11-17)29(27,28)24(3)14-6-9-21(26)23(2)15-18-7-4-5-8-20(18)22/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3
InChIKeyZWDWAKLXCPYNLI-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.09
Rot. Bonds9

About 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide

4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide (PubChem CID 9463969) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
PubChem CID9463969
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccccc2F)cc1
InChIInChI=1S/C21H25FN2O4S/c1-16(25)17-10-12-19(13-11-17)29(27,28)24(3)14-6-9-21(26)23(2)15-18-7-4-5-8-20(18)22/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3
InChIKeyZWDWAKLXCPYNLI-UHFFFAOYSA-N
XLogP3.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide (CID 9463969) is 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide is CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccccc2F)cc1.
What is the InChIKey of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
The InChIKey is ZWDWAKLXCPYNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-16(25)17-10-12-19(13-11-17)29(27,28)24(3)14-6-9-21(26)23(2)15-18-7-4-5-8-20(18)22/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3.
What are the key properties of 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide?
4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide has a molecular weight of 420.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2-fluorophenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 9463969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).