4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide

C13H18F3NO5S2 — CID 155765023

IUPAC4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCCOCC(C)c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO5S2/c1-3-8-22-9-10(2)11-4-6-12(7-5-11)23(18,19)17-24(20,21)13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyZZHHLBUQUGRGNA-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.34
Rot. Bonds8

About 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide

4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 155765023) has the molecular formula C13H18F3NO5S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID155765023
Molecular FormulaC13H18F3NO5S2
Molecular Weight389.42 g/mol
Exact Mass389.06
IUPAC Name4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCCOCC(C)c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO5S2/c1-3-8-22-9-10(2)11-4-6-12(7-5-11)23(18,19)17-24(20,21)13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyZZHHLBUQUGRGNA-UHFFFAOYSA-N
XLogP2.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 155765022
4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 156529293
1-fluoro-4-(1-propoxypropan-2-yl)benzene
CID 89390426
4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 177097692
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
4-(trifluoromethylsulfonylsulfamoyl)benzenediazonium
CID 102111013
4-(1-pentoxypropan-2-yl)phenol
CID 18950152
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 161279188
1-(4-propan-2-ylphenyl)-2-(2-propoxyethoxy)ethanol
CID 63685305
4-butan-2-yl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715696

Frequently Asked Questions

What is the IUPAC name of 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide (CID 155765023) is 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide is CCCOCC(C)c1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is ZZHHLBUQUGRGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO5S2/c1-3-8-22-9-10(2)11-4-6-12(7-5-11)23(18,19)17-24(20,21)13(14,15)16/h4-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 389.42 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 155765023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).