N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide

C21H23FN4O4S — CID 54573592

IUPACN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)N(C)C#N
InChIInChI=1S/C21H23FN4O4S/c1-14(2)11-19(21(28)26(3)13-23)24-20(27)15-5-4-6-17(12-15)25-31(29,30)18-9-7-16(22)8-10-18/h4-10,12,14,19,25H,11H2,1-3H3,(H,24,27)
InChIKeyZZAIDLBHUBKQLP-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.71
Rot. Bonds8

About N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 54573592) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID54573592
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCC(C)CC(NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)N(C)C#N
InChIInChI=1S/C21H23FN4O4S/c1-14(2)11-19(21(28)26(3)13-23)24-20(27)15-5-4-6-17(12-15)25-31(29,30)18-9-7-16(22)8-10-18/h4-10,12,14,19,25H,11H2,1-3H3,(H,24,27)
InChIKeyZZAIDLBHUBKQLP-UHFFFAOYSA-N
XLogP2.71
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 54573592) is N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide is CC(C)CC(NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)N(C)C#N.
What is the InChIKey of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is ZZAIDLBHUBKQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-14(2)11-19(21(28)26(3)13-23)24-20(27)15-5-4-6-17(12-15)25-31(29,30)18-9-7-16(22)8-10-18/h4-10,12,14,19,25H,11H2,1-3H3,(H,24,27).
What are the key properties of N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide?
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 446.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 54573592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).