N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide

C14H18NO4PS — CID 70584500

IUPACN-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide
SMILESC=CCOP(=O)(OCC=C)SCNC(=O)c1ccccc1
InChIInChI=1S/C14H18NO4PS/c1-3-10-18-20(17,19-11-4-2)21-12-15-14(16)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,15,16)
InChIKeyLHKJJHPVGFXBHM-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.62
Rot. Bonds10

About N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide

N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide (PubChem CID 70584500) has the molecular formula C14H18NO4PS and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide
PubChem CID70584500
Molecular FormulaC14H18NO4PS
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC NameN-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide
SMILESC=CCOP(=O)(OCC=C)SCNC(=O)c1ccccc1
InChIInChI=1S/C14H18NO4PS/c1-3-10-18-20(17,19-11-4-2)21-12-15-14(16)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,15,16)
InChIKeyLHKJJHPVGFXBHM-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide?
The IUPAC name of N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide (CID 70584500) is N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide.
What is the SMILES notation for N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide?
The canonical SMILES for N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide is C=CCOP(=O)(OCC=C)SCNC(=O)c1ccccc1.
What is the InChIKey of N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide?
The InChIKey is LHKJJHPVGFXBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO4PS/c1-3-10-18-20(17,19-11-4-2)21-12-15-14(16)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,15,16).
What are the key properties of N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide?
N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide has a molecular weight of 327.34 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(prop-2-enoxy)phosphorylsulfanylmethyl]benzamide is sourced from PubChem (CID 70584500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).