4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide

C20H24NO5PS — CID 21454421

IUPAC4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide
SMILESCCOP(=O)(Oc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1)SC(C)CC
InChIInChI=1S/C20H24NO5PS/c1-4-14(3)28-27(24,25-5-2)26-18-12-10-16(11-13-18)19(22)15-6-8-17(9-7-15)20(21)23/h6-14H,4-5H2,1-3H3,(H2,21,23)
InChIKeyOTXAPFPNAGKMIR-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.07
Rot. Bonds10

About 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide

4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide (PubChem CID 21454421) has the molecular formula C20H24NO5PS and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide.

Molecular Properties

Compound Name4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide
PubChem CID21454421
Molecular FormulaC20H24NO5PS
Molecular Weight421.46 g/mol
Exact Mass421.11
IUPAC Name4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide
SMILESCCOP(=O)(Oc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1)SC(C)CC
InChIInChI=1S/C20H24NO5PS/c1-4-14(3)28-27(24,25-5-2)26-18-12-10-16(11-13-18)19(22)15-6-8-17(9-7-15)20(21)23/h6-14H,4-5H2,1-3H3,(H2,21,23)
InChIKeyOTXAPFPNAGKMIR-UHFFFAOYSA-N
XLogP5.07
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide
CID 21454412
4-[ethoxy(ethyl)phosphoryl]oxybenzamide
CID 3057421
4-[2-[bis[(2S)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 8566212
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-(3-methylpentan-2-yl)benzamide
CID 126657369
[(4-acetylphenoxy)-ethoxyphosphoryl]formic acid
CID 57190144
[4-[(4-benzoylphenoxy)-propylphosphoryl]oxyphenyl]-phenylmethanone
CID 87136573
3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one
CID 134845741
4-(4-ethoxyphenyl)benzamide
CID 163572533
4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
CID 13050439
ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
CID 88711045
[4-[[butan-2-ylsulfanyl(methylamino)phosphoryl]-methylcarbamoyl]phenyl] acetate
CID 70591889

Frequently Asked Questions

What is the IUPAC name of 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide?
The IUPAC name of 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide (CID 21454421) is 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide.
What is the SMILES notation for 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide?
The canonical SMILES for 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide is CCOP(=O)(Oc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1)SC(C)CC.
What is the InChIKey of 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide?
The InChIKey is OTXAPFPNAGKMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO5PS/c1-4-14(3)28-27(24,25-5-2)26-18-12-10-16(11-13-18)19(22)15-6-8-17(9-7-15)20(21)23/h6-14H,4-5H2,1-3H3,(H2,21,23).
What are the key properties of 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide?
4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide has a molecular weight of 421.46 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide is sourced from PubChem (CID 21454421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).