2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone

C14H19FN2O3S — CID 81185010

IUPAC2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
SMILESNc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)c(F)c1
InChIInChI=1S/C14H19FN2O3S/c15-12-9-11(16)5-6-13(12)21(19,20)10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10,16H2
InChIKeyKUQFBFLTMGFBFH-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.58
Rot. Bonds3

About 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone

2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone (PubChem CID 81185010) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
PubChem CID81185010
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
SMILESNc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)c(F)c1
InChIInChI=1S/C14H19FN2O3S/c15-12-9-11(16)5-6-13(12)21(19,20)10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10,16H2
InChIKeyKUQFBFLTMGFBFH-UHFFFAOYSA-N
XLogP1.58
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-chlorophenyl)sulfonyl-1-piperidin-1-ylethanone
CID 81175594
2-(2-amino-5-chlorophenyl)sulfonyl-1-piperidin-1-ylethanone
CID 81180590
1-[2-(2,4-difluorophenyl)sulfonylacetyl]piperidin-4-one
CID 64642010
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43303800
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 24696772
2-(2-amino-4-chlorophenyl)sulfonyl-1-morpholin-4-ylethanone
CID 81175966
2-(2-amino-6-chlorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
CID 81185661
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone (CID 81185010) is 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone is Nc1ccc(S(=O)(=O)CC(=O)N2CCCCCC2)c(F)c1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone?
The InChIKey is KUQFBFLTMGFBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c15-12-9-11(16)5-6-13(12)21(19,20)10-14(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10,16H2.
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone?
2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone has a molecular weight of 314.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 81185010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).