5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride

C13H17ClFNO4S — CID 82910941

IUPAC5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
SMILESCC(C)CNC(=O)C(C)Oc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)7-16-13(17)9(3)20-11-5-4-10(15)6-12(11)21(14,18)19/h4-6,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyPEOIOKIVOAYTGC-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.29
Rot. Bonds6

About 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride

5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride (PubChem CID 82910941) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
PubChem CID82910941
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
SMILESCC(C)CNC(=O)C(C)Oc1ccc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)7-16-13(17)9(3)20-11-5-4-10(15)6-12(11)21(14,18)19/h4-6,8-9H,7H2,1-3H3,(H,16,17)
InChIKeyPEOIOKIVOAYTGC-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(aminomethyl)-4-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 107694652
2-(2-amino-5-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 43116075
4-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107014376
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 63368087
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
2-(4-fluoro-2-sulfamoylphenoxy)-N-prop-2-enylpropanamide
CID 82915467
2-[1-(butylamino)-1-oxopropan-2-yl]oxy-5-chlorobenzenesulfonyl chloride
CID 82911347
5-fluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 78986424
5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82921733
2-[2-fluoro-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 107690685
2-(2-bromo-4-fluorophenoxy)-N-[2-(diethylamino)propyl]propanamide
CID 47040437
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
The IUPAC name of 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride (CID 82910941) is 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride.
What is the SMILES notation for 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
The canonical SMILES for 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride is CC(C)CNC(=O)C(C)Oc1ccc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
The InChIKey is PEOIOKIVOAYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-8(2)7-16-13(17)9(3)20-11-5-4-10(15)6-12(11)21(14,18)19/h4-6,8-9H,7H2,1-3H3,(H,16,17).
What are the key properties of 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride?
5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride has a molecular weight of 337.80 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride is sourced from PubChem (CID 82910941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).