N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide

C20H22N2O4S — CID 68799103

IUPACN-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide
SMILESCCC(C#N)(COc1ccc(C(C)=O)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-3-20(14-21,15-26-19-11-9-18(10-12-19)16(2)23)22-27(24,25)13-17-7-5-4-6-8-17/h4-12,22H,3,13,15H2,1-2H3
InChIKeyMCGHOPXKQFTXSB-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.06
Rot. Bonds9

About N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide

N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide (PubChem CID 68799103) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide
PubChem CID68799103
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide
SMILESCCC(C#N)(COc1ccc(C(C)=O)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-3-20(14-21,15-26-19-11-9-18(10-12-19)16(2)23)22-27(24,25)13-17-7-5-4-6-8-17/h4-12,22H,3,13,15H2,1-2H3
InChIKeyMCGHOPXKQFTXSB-UHFFFAOYSA-N
XLogP3.06
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide (CID 68799103) is N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide is CCC(C#N)(COc1ccc(C(C)=O)cc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is MCGHOPXKQFTXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-20(14-21,15-26-19-11-9-18(10-12-19)16(2)23)22-27(24,25)13-17-7-5-4-6-8-17/h4-12,22H,3,13,15H2,1-2H3.
What are the key properties of N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide?
N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 386.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetylphenoxy)-2-cyanobutan-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 68799103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).