N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

C21H24F6NO7PS — CID 3870578

IUPACN-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(NS(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1)OCC
InChIInChI=1S/C21H24F6NO7PS/c1-3-34-36(29,35-4-2)12-15-5-7-16(8-6-15)28-37(30,31)19-11-17(32-13-20(22,23)24)9-10-18(19)33-14-21(25,26)27/h5-11,28H,3-4,12-14H2,1-2H3
InChIKeyUCVWBWNSVSBWAY-UHFFFAOYSA-N
MW579.45 g/mol
LogP6.14
Rot. Bonds13

About N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide

N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 3870578) has the molecular formula C21H24F6NO7PS and a molecular weight of 579.45 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID3870578
Molecular FormulaC21H24F6NO7PS
Molecular Weight579.45 g/mol
Exact Mass579.09
IUPAC NameN-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(NS(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1)OCC
InChIInChI=1S/C21H24F6NO7PS/c1-3-34-36(29,35-4-2)12-15-5-7-16(8-6-15)28-37(30,31)19-11-17(32-13-20(22,23)24)9-10-18(19)33-14-21(25,26)27/h5-11,28H,3-4,12-14H2,1-2H3
InChIKeyUCVWBWNSVSBWAY-UHFFFAOYSA-N
XLogP6.14
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide 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

N-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3751646
2,5-bis(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3863989
N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
CID 15729306
3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
CID 5000709
N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3738107
N-(cyclohexylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 141068066
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 59649312
2,5-dimethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7342398
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-ethylbenzenesulfonamide
CID 22203492
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
N-[4-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]-5-methoxy-2-methylphenyl]benzamide
CID 4583981
2,5-dimethoxy-N-[4-(3-methylbutylamino)phenyl]benzenesulfonamide
CID 112985154

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 3870578) is N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide is CCOP(=O)(Cc1ccc(NS(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is UCVWBWNSVSBWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6NO7PS/c1-3-34-36(29,35-4-2)12-15-5-7-16(8-6-15)28-37(30,31)19-11-17(32-13-20(22,23)24)9-10-18(19)33-14-21(25,26)27/h5-11,28H,3-4,12-14H2,1-2H3.
What are the key properties of N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide?
N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 579.45 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)phenyl]-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 3870578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).