[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate

C21H21ClF2N2O5S — CID 118232875

IUPAC[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
SMILESCC(=O)OC1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIInChI=1S/C21H21ClF2N2O5S/c1-13(27)31-16-4-2-3-9-26(12-16)32(29,30)20-10-14(5-7-19(20)24)21(28)25-15-6-8-18(23)17(22)11-15/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,25,28)
InChIKeyCSXCAEAZFQHZJJ-UHFFFAOYSA-N
MW486.92 g/mol
LogP3.98
Rot. Bonds5

About [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate

[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate (PubChem CID 118232875) has the molecular formula C21H21ClF2N2O5S and a molecular weight of 486.92 g/mol. Its IUPAC name is [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate.

Molecular Properties

Compound Name[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
PubChem CID118232875
Molecular FormulaC21H21ClF2N2O5S
Molecular Weight486.92 g/mol
Exact Mass486.08
IUPAC Name[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
SMILESCC(=O)OC1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIInChI=1S/C21H21ClF2N2O5S/c1-13(27)31-16-4-2-3-9-26(12-16)32(29,30)20-10-14(5-7-19(20)24)21(28)25-15-6-8-18(23)17(22)11-15/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,25,28)
InChIKeyCSXCAEAZFQHZJJ-UHFFFAOYSA-N
XLogP3.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(3-chloro-4-methoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26735927
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366
[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate
CID 118222087
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate?
The IUPAC name of [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate (CID 118232875) is [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate.
What is the SMILES notation for [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate?
The canonical SMILES for [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate is CC(=O)OC1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1.
What is the InChIKey of [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate?
The InChIKey is CSXCAEAZFQHZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O5S/c1-13(27)31-16-4-2-3-9-26(12-16)32(29,30)20-10-14(5-7-19(20)24)21(28)25-15-6-8-18(23)17(22)11-15/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,25,28).
What are the key properties of [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate?
[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate has a molecular weight of 486.92 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate is sourced from PubChem (CID 118232875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).