4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide

C24H33F3NO7PS2 — CID 177097692

IUPAC4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(C(C)CC(CC)c2ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C24H33F3NO7PS2/c1-5-20(22-12-14-23(15-13-22)37(30,31)28-38(32,33)24(25,26)27)16-18(4)21-10-8-19(9-11-21)17-36(29,34-6-2)35-7-3/h8-15,18,20,28H,5-7,16-17H2,1-4H3
InChIKeySDYNTSTVIFHMGI-UHFFFAOYSA-N
MW599.63 g/mol
LogP6.27
Rot. Bonds14

About 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide

4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 177097692) has the molecular formula C24H33F3NO7PS2 and a molecular weight of 599.63 g/mol. Its IUPAC name is 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID177097692
Molecular FormulaC24H33F3NO7PS2
Molecular Weight599.63 g/mol
Exact Mass599.14
IUPAC Name4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(C(C)CC(CC)c2ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C24H33F3NO7PS2/c1-5-20(22-12-14-23(15-13-22)37(30,31)28-38(32,33)24(25,26)27)16-18(4)21-10-8-19(9-11-21)17-36(29,34-6-2)35-7-3/h8-15,18,20,28H,5-7,16-17H2,1-4H3
InChIKeySDYNTSTVIFHMGI-UHFFFAOYSA-N
XLogP6.27
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-propoxypropan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155765023
4-(2,5-dimethylhexan-3-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 156529293
N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
CID 15729306
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
CID 88775092
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
CID 23382737
4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
CID 88742427
3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
CID 5000709
[4-(5-methylhexan-3-yl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 126552940
[4-[4-[4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)oxymethyl]phenyl]hexan-2-yl]phenyl]methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159334630
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide (CID 177097692) is 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide is CCOP(=O)(Cc1ccc(C(C)CC(CC)c2ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1)OCC.
What is the InChIKey of 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is SDYNTSTVIFHMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3NO7PS2/c1-5-20(22-12-14-23(15-13-22)37(30,31)28-38(32,33)24(25,26)27)16-18(4)21-10-8-19(9-11-21)17-36(29,34-6-2)35-7-3/h8-15,18,20,28H,5-7,16-17H2,1-4H3.
What are the key properties of 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 599.63 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(diethoxyphosphorylmethyl)phenyl]hexan-3-yl]-N-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 177097692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).