5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide

C17H17BrCl2NO4PS — CID 102358373

IUPAC5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide
SMILESCCOP(=S)(OCC)Oc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17BrCl2NO4PS/c1-3-23-26(27,24-4-2)25-16-8-5-11(18)9-13(16)17(22)21-12-6-7-14(19)15(20)10-12/h5-10H,3-4H2,1-2H3,(H,21,22)
InChIKeyOWGLSDMNZDLIDU-UHFFFAOYSA-N
MW513.18 g/mol
LogP6.68
Rot. Bonds8

About 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide

5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide (PubChem CID 102358373) has the molecular formula C17H17BrCl2NO4PS and a molecular weight of 513.18 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide
PubChem CID102358373
Molecular FormulaC17H17BrCl2NO4PS
Molecular Weight513.18 g/mol
Exact Mass510.92
IUPAC Name5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide
SMILESCCOP(=S)(OCC)Oc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17BrCl2NO4PS/c1-3-23-26(27,24-4-2)25-16-8-5-11(18)9-13(16)17(22)21-12-6-7-14(19)15(20)10-12/h5-10H,3-4H2,1-2H3,(H,21,22)
InChIKeyOWGLSDMNZDLIDU-UHFFFAOYSA-N
XLogP6.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.18
LogP ≤ 56.68
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

[4-bromo-2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl] N,N-diethylcarbamate
CID 2804735
5-bromo-N-(3-chloro-4-methylphenyl)-2-(2-methoxyethoxy)benzamide
CID 17357254
5-bromo-N-[3-[(5-bromo-2-chlorobenzoyl)amino]-4-methoxyphenyl]-2-chlorobenzamide
CID 3910940
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
CID 73334324
5-bromo-N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropoxy)benzamide
CID 17050839
4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 102358374
5-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxybenzamide
CID 9320508
5-bromo-N-(4-chlorophenyl)-2-propoxybenzamide
CID 17351377
5-bromo-N-(3-chloro-4-methylphenyl)-2-methylbenzamide
CID 65307918
5-bromo-2-chloro-N-[4-(diethylcarbamoyl)phenyl]benzamide
CID 2603913
5-bromo-2-butoxy-N-(6-chloro-3-pyridinyl)benzamide
CID 54787912
N-(4-acetamidophenyl)-5-bromo-2-(2-methoxyethoxy)benzamide
CID 17357157

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide?
The IUPAC name of 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide (CID 102358373) is 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide.
What is the SMILES notation for 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide?
The canonical SMILES for 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide is CCOP(=S)(OCC)Oc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide?
The InChIKey is OWGLSDMNZDLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2NO4PS/c1-3-23-26(27,24-4-2)25-16-8-5-11(18)9-13(16)17(22)21-12-6-7-14(19)15(20)10-12/h5-10H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide?
5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide has a molecular weight of 513.18 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dichlorophenyl)-2-diethoxyphosphinothioyloxybenzamide is sourced from PubChem (CID 102358373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).