4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride

C16H22FNO4S — CID 136562275

IUPAC4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride
SMILESCCC(NC(=O)Cc1ccc(S(=O)(=O)F)cc1)C1CCOCC1
InChIInChI=1S/C16H22FNO4S/c1-2-15(13-7-9-22-10-8-13)18-16(19)11-12-3-5-14(6-4-12)23(17,20)21/h3-6,13,15H,2,7-11H2,1H3,(H,18,19)
InChIKeyXOXUWUDFVFZQBF-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.21
Rot. Bonds6

About 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride

4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride (PubChem CID 136562275) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride
PubChem CID136562275
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride
SMILESCCC(NC(=O)Cc1ccc(S(=O)(=O)F)cc1)C1CCOCC1
InChIInChI=1S/C16H22FNO4S/c1-2-15(13-7-9-22-10-8-13)18-16(19)11-12-3-5-14(6-4-12)23(17,20)21/h3-6,13,15H,2,7-11H2,1H3,(H,18,19)
InChIKeyXOXUWUDFVFZQBF-UHFFFAOYSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
Ethyl 1-(3-{4-[(isobutylamino)sulfonyl]phenyl}propanoyl)-4-piperidinecarboxylate
CID 2951283
N-isopropyl-4-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide
CID 970201
Ethyl 1-[3-[4-(propan-2-ylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxylate
CID 1090417
Ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408956
N-[cis-4-(cyclopropylmethoxy)tetrahydro-2H-pyran-3-yl]-2-[4-(methylsulfonyl)phenyl]acetamide
CID 91774030
2-[4-(methylsulfonyl)phenyl]-N-[cis-octahydro-2H,2'H-3,4'-bipyran-4-yl]acetamide
CID 91774819
N-cyclopentyl-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 17453405
4-{2-[(4-Methoxycyclohexyl)carbamoyl]ethyl}benzene-1-sulfonyl fluoride
CID 136561693
3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate
CID 25068138
3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]propanamide
CID 56041226
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 56042093

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride (CID 136562275) is 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride is CCC(NC(=O)Cc1ccc(S(=O)(=O)F)cc1)C1CCOCC1.
What is the InChIKey of 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride?
The InChIKey is XOXUWUDFVFZQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-2-15(13-7-9-22-10-8-13)18-16(19)11-12-3-5-14(6-4-12)23(17,20)21/h3-6,13,15H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride?
4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride has a molecular weight of 343.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(oxan-4-yl)propylamino]-2-oxoethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 136562275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).