3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide

C17H20ClFNO5PS — CID 5000709

IUPAC3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)OCC
InChIInChI=1S/C17H20ClFNO5PS/c1-3-24-26(21,25-4-2)12-13-5-7-14(8-6-13)20-27(22,23)15-9-10-17(19)16(18)11-15/h5-11,20H,3-4,12H2,1-2H3
InChIKeyQURBBOWCYIRFHK-UHFFFAOYSA-N
MW435.84 g/mol
LogP5.05
Rot. Bonds9

About 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide (PubChem CID 5000709) has the molecular formula C17H20ClFNO5PS and a molecular weight of 435.84 g/mol. Its IUPAC name is 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
PubChem CID5000709
Molecular FormulaC17H20ClFNO5PS
Molecular Weight435.84 g/mol
Exact Mass435.05
IUPAC Name3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide
SMILESCCOP(=O)(Cc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)OCC
InChIInChI=1S/C17H20ClFNO5PS/c1-3-24-26(21,25-4-2)12-13-5-7-14(8-6-13)20-27(22,23)15-9-10-17(19)16(18)11-15/h5-11,20H,3-4,12H2,1-2H3
InChIKeyQURBBOWCYIRFHK-UHFFFAOYSA-N
XLogP5.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
CID 15729306
3-chloro-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 889995
3-chloro-N-[4-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8603687
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 46538107
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35940805
3-chloro-N-(3,5-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 3742158
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 26593242
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
CID 88742427
3-chloro-4-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 5089325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide (CID 5000709) is 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide is CCOP(=O)(Cc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)OCC.
What is the InChIKey of 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is QURBBOWCYIRFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFNO5PS/c1-3-24-26(21,25-4-2)12-13-5-7-14(8-6-13)20-27(22,23)15-9-10-17(19)16(18)11-15/h5-11,20H,3-4,12H2,1-2H3.
What are the key properties of 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 435.84 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(diethoxyphosphorylmethyl)phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 5000709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).