[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C17H20ClN2O4S+ — CID 11933005

IUPAC[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESO=C(C[NH2+][C@@H](c1ccccc1)c1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C17H19ClN2O4S/c18-13-10-25(22,23)11-14(13)20-16(21)9-19-17(15-7-4-8-24-15)12-5-2-1-3-6-12/h1-8,13-14,17,19H,9-11H2,(H,20,21)/p+1/t13-,14+,17-/m0/s1
InChIKeyHLZHYFIXHVLKPT-VBQJREDUSA-O
MW383.88 g/mol
LogP0.45
Rot. Bonds6

About [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 11933005) has the molecular formula C17H20ClN2O4S+ and a molecular weight of 383.88 g/mol. Its IUPAC name is [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID11933005
Molecular FormulaC17H20ClN2O4S+
Molecular Weight383.88 g/mol
Exact Mass383.08
IUPAC Name[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESO=C(C[NH2+][C@@H](c1ccccc1)c1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl
InChIInChI=1S/C17H19ClN2O4S/c18-13-10-25(22,23)11-14(13)20-16(21)9-19-17(15-7-4-8-24-15)12-5-2-1-3-6-12/h1-8,13-14,17,19H,9-11H2,(H,20,21)/p+1/t13-,14+,17-/m0/s1
InChIKeyHLZHYFIXHVLKPT-VBQJREDUSA-O
XLogP0.45
TPSA92.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11934454
[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755215
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8696127
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755557
[(S)-furan-2-yl(phenyl)methyl]-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8755033
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8696091
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 8755105
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755063
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755619
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755061
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8756545
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8756517

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 11933005) is [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is O=C(C[NH2+][C@@H](c1ccccc1)c1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl.
What is the InChIKey of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is HLZHYFIXHVLKPT-VBQJREDUSA-O. The full InChI is InChI=1S/C17H19ClN2O4S/c18-13-10-25(22,23)11-14(13)20-16(21)9-19-17(15-7-4-8-24-15)12-5-2-1-3-6-12/h1-8,13-14,17,19H,9-11H2,(H,20,21)/p+1/t13-,14+,17-/m0/s1.
What are the key properties of [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 383.88 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 11933005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).