Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate

C18H20N2O4SSe — CID 11408004

IUPACSe-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)NCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C18H20N2O4SSe/c1-14(20-25(23,24)15-8-4-2-5-9-15)18(22)19-13-12-17(21)26-16-10-6-3-7-11-16/h2-11,14,20H,12-13H2,1H3,(H,19,22)
InChIKeyVKNVKXGGSCNOMS-UHFFFAOYSA-N
MW439.40 g/mol
LogP0.42
Rot. Bonds9

About Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate

Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate (PubChem CID 11408004) has the molecular formula C18H20N2O4SSe and a molecular weight of 439.40 g/mol. Its IUPAC name is Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate.

Molecular Properties

Compound NameSe-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate
PubChem CID11408004
Molecular FormulaC18H20N2O4SSe
Molecular Weight439.40 g/mol
Exact Mass440.03
IUPAC NameSe-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)NCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C18H20N2O4SSe/c1-14(20-25(23,24)15-8-4-2-5-9-15)18(22)19-13-12-17(21)26-16-10-6-3-7-11-16/h2-11,14,20H,12-13H2,1H3,(H,19,22)
InChIKeyVKNVKXGGSCNOMS-UHFFFAOYSA-N
XLogP0.42
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzenesulfonamido)-N-(2-phenylethyl)propanamide
CID 41330945
2-(benzenesulfonamido)-N-propan-2-ylpropanamide
CID 3279426
(2S)-2-(benzenesulfonamido)-N-phenylpropanamide
CID 41330853
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
(2S)-2-(benzenesulfonamido)-N-[(2R)-butan-2-yl]propanamide
CID 41330742
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
(2S)-2-(benzenesulfonamido)-N-benzhydrylpropanamide
CID 124596255
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
(2S)-2-(benzenesulfonamido)-N-(2-methylsulfanylphenyl)propanamide
CID 1254732
(2S)-2-(benzenesulfonamido)-N-(3-imidazol-1-ylpropyl)propanamide
CID 124507638

Frequently Asked Questions

What is the IUPAC name of Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate?
The IUPAC name of Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate (CID 11408004) is Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate.
What is the SMILES notation for Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate?
The canonical SMILES for Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate is CC(NS(=O)(=O)c1ccccc1)C(=O)NCCC(=O)[Se]c1ccccc1.
What is the InChIKey of Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate?
The InChIKey is VKNVKXGGSCNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4SSe/c1-14(20-25(23,24)15-8-4-2-5-9-15)18(22)19-13-12-17(21)26-16-10-6-3-7-11-16/h2-11,14,20H,12-13H2,1H3,(H,19,22).
What are the key properties of Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate?
Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate has a molecular weight of 439.40 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl 3-[2-(benzenesulfonamido)propanoylamino]propaneselenoate is sourced from PubChem (CID 11408004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).