N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide

C18H16Cl2NO6PS — CID 3401644

IUPACN-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
SMILESCOP(=O)(OC)C1(NS(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C18H16Cl2NO6PS/c1-26-28(23,27-2)18(21-29(24,25)12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(22)15(19)17(18)20/h3-11,21H,1-2H3
InChIKeyUQDBHOWOCDIGLU-UHFFFAOYSA-N
MW476.27 g/mol
LogP4.19
Rot. Bonds6

About N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide

N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide (PubChem CID 3401644) has the molecular formula C18H16Cl2NO6PS and a molecular weight of 476.27 g/mol. Its IUPAC name is N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
PubChem CID3401644
Molecular FormulaC18H16Cl2NO6PS
Molecular Weight476.27 g/mol
Exact Mass474.98
IUPAC NameN-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
SMILESCOP(=O)(OC)C1(NS(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C18H16Cl2NO6PS/c1-26-28(23,27-2)18(21-29(24,25)12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(22)15(19)17(18)20/h3-11,21H,1-2H3
InChIKeyUQDBHOWOCDIGLU-UHFFFAOYSA-N
XLogP4.19
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide (CID 3401644) is N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide is COP(=O)(OC)C1(NS(=O)(=O)c2ccccc2)C(Cl)=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
The InChIKey is UQDBHOWOCDIGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2NO6PS/c1-26-28(23,27-2)18(21-29(24,25)12-8-4-3-5-9-12)14-11-7-6-10-13(14)16(22)15(19)17(18)20/h3-11,21H,1-2H3.
What are the key properties of N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide?
N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide has a molecular weight of 476.27 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 3401644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).