4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide

C14H20Cl4NO6PS2 — CID 11376071

IUPAC4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide
SMILESCCOP(=O)(OCC)C(NS(=O)(=O)c1ccc(Cl)cc1)(SCCO)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20Cl4NO6PS2/c1-3-24-26(21,25-4-2)14(13(16,17)18,27-10-9-20)19-28(22,23)12-7-5-11(15)6-8-12/h5-8,19-20H,3-4,9-10H2,1-2H3
InChIKeyXPRQJPHDFKMEJA-UHFFFAOYSA-N
MW535.24 g/mol
LogP4.63
Rot. Bonds11

About 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide

4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 11376071) has the molecular formula C14H20Cl4NO6PS2 and a molecular weight of 535.24 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID11376071
Molecular FormulaC14H20Cl4NO6PS2
Molecular Weight535.24 g/mol
Exact Mass532.92
IUPAC Name4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide
SMILESCCOP(=O)(OCC)C(NS(=O)(=O)c1ccc(Cl)cc1)(SCCO)C(Cl)(Cl)Cl
InChIInChI=1S/C14H20Cl4NO6PS2/c1-3-24-26(21,25-4-2)14(13(16,17)18,27-10-9-20)19-28(22,23)12-7-5-11(15)6-8-12/h5-8,19-20H,3-4,9-10H2,1-2H3
InChIKeyXPRQJPHDFKMEJA-UHFFFAOYSA-N
XLogP4.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.24
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
CID 65032275
4-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844707
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
CID 61124089
1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfonyl)benzene
CID 572846
N-(4-chlorophenyl)-4-(diethoxyphosphorylmethyl)benzenesulfonamide
CID 15729306
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 10066373
N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
4-chloro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide (CID 11376071) is 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide is CCOP(=O)(OCC)C(NS(=O)(=O)c1ccc(Cl)cc1)(SCCO)C(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is XPRQJPHDFKMEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl4NO6PS2/c1-3-24-26(21,25-4-2)14(13(16,17)18,27-10-9-20)19-28(22,23)12-7-5-11(15)6-8-12/h5-8,19-20H,3-4,9-10H2,1-2H3.
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide?
4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 535.24 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2,2-trichloro-1-diethoxyphosphoryl-1-(2-hydroxyethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 11376071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).