N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide

C21H21FN2O6S — CID 23408497

IUPACN-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
SMILESCCCN1C(=O)COc2ccc(C(=O)CS(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H21FN2O6S/c1-2-9-24-17-10-14(3-8-19(17)30-11-21(24)27)18(25)12-31(28,29)13-20(26)23-16-6-4-15(22)5-7-16/h3-8,10H,2,9,11-13H2,1H3,(H,23,26)
InChIKeyATPMNVJJFJNHAG-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.20
Rot. Bonds8

About N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide

N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide (PubChem CID 23408497) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
PubChem CID23408497
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC NameN-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
SMILESCCCN1C(=O)COc2ccc(C(=O)CS(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H21FN2O6S/c1-2-9-24-17-10-14(3-8-19(17)30-11-21(24)27)18(25)12-31(28,29)13-20(26)23-16-6-4-15(22)5-7-16/h3-8,10H,2,9,11-13H2,1H3,(H,23,26)
InChIKeyATPMNVJJFJNHAG-UHFFFAOYSA-N
XLogP2.20
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408144
N-(2-ethoxyphenyl)-2-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfonylacetamide
CID 23408325
N-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylacetamide
CID 23409059
2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 42847057
2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
CID 23408383
N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide
CID 23408380
N-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylacetamide
CID 23409064
6-(dimethylsulfamoylamino)-3-oxo-4-propyl-1,4-benzoxazine
CID 110504184
2-(3,4-dimethoxyphenyl)-N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)acetamide
CID 110493193
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 20903377
N-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)cyclobutanecarboxamide
CID 110493196
N-(4-chlorophenyl)-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408145

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide (CID 23408497) is N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide is CCCN1C(=O)COc2ccc(C(=O)CS(=O)(=O)CC(=O)Nc3ccc(F)cc3)cc21.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide?
The InChIKey is ATPMNVJJFJNHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-2-9-24-17-10-14(3-8-19(17)30-11-21(24)27)18(25)12-31(28,29)13-20(26)23-16-6-4-15(22)5-7-16/h3-8,10H,2,9,11-13H2,1H3,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide?
N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide has a molecular weight of 448.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide is sourced from PubChem (CID 23408497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).