N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate

C17H19BF4NO3S- — CID 44888751

IUPACN-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C17H19NO3S.BF4/c1-11-9-12(2)17(13(3)10-11)22(20,21)16-7-5-15(6-8-16)18-14(4)19;2-1(3,4)5/h5-10H,1-4H3,(H,18,19);/q;-1
InChIKeyFQAZHQAJBIWHNB-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.70
Rot. Bonds3

About N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate

N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate (PubChem CID 44888751) has the molecular formula C17H19BF4NO3S- and a molecular weight of 404.21 g/mol. Its IUPAC name is N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate.

Molecular Properties

Compound NameN-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate
PubChem CID44888751
Molecular FormulaC17H19BF4NO3S-
Molecular Weight404.21 g/mol
Exact Mass404.11
IUPAC NameN-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C17H19NO3S.BF4/c1-11-9-12(2)17(13(3)10-11)22(20,21)16-7-5-15(6-8-16)18-14(4)19;2-1(3,4)5/h5-10H,1-4H3,(H,18,19);/q;-1
InChIKeyFQAZHQAJBIWHNB-UHFFFAOYSA-N
XLogP4.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate?
The IUPAC name of N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate (CID 44888751) is N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate.
What is the SMILES notation for N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate?
The canonical SMILES for N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate is CC(=O)Nc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1.F[B-](F)(F)F.
What is the InChIKey of N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate?
The InChIKey is FQAZHQAJBIWHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S.BF4/c1-11-9-12(2)17(13(3)10-11)22(20,21)16-7-5-15(6-8-16)18-14(4)19;2-1(3,4)5/h5-10H,1-4H3,(H,18,19);/q;-1.
What are the key properties of N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate?
N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate has a molecular weight of 404.21 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate is sourced from PubChem (CID 44888751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).