5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride

C12H15ClFNO4S — CID 82910757

IUPAC5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride
SMILESCC(C)NC(=O)CCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClFNO4S/c1-8(2)15-12(16)5-6-19-10-4-3-9(14)7-11(10)20(13,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyIYYJFAOUQGIQCB-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.05
Rot. Bonds6

About 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride

5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride (PubChem CID 82910757) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride
PubChem CID82910757
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride
SMILESCC(C)NC(=O)CCOc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClFNO4S/c1-8(2)15-12(16)5-6-19-10-4-3-9(14)7-11(10)20(13,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyIYYJFAOUQGIQCB-UHFFFAOYSA-N
XLogP2.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105
2-[3-(ethylamino)-3-oxopropoxy]-5-fluorobenzenesulfonyl chloride
CID 82910267
3-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107698389
3-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-propan-2-ylpropanamide
CID 63368106
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
5-fluoro-2-pentoxybenzenesulfonyl chloride
CID 62104235
2-(3-ethylsulfonylpropoxy)-5-fluorobenzenesulfonyl chloride
CID 65094135
5-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzenesulfonyl chloride
CID 103409266
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
5-fluoro-2-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326287
5-fluoro-2-pent-4-enoxybenzenesulfonyl chloride
CID 82910510
5-fluoro-2-(2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82910013

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride?
The IUPAC name of 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride (CID 82910757) is 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride is CC(C)NC(=O)CCOc1ccc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride?
The InChIKey is IYYJFAOUQGIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-8(2)15-12(16)5-6-19-10-4-3-9(14)7-11(10)20(13,17)18/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride?
5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride has a molecular weight of 323.77 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).