[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium

C14H20ClN2O3S+ — CID 9306217

IUPAC[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3S/c1-10(12-4-2-3-5-13(12)15)16-8-14(18)17-11-6-7-21(19,20)9-11/h2-5,10-11,16H,6-9H2,1H3,(H,17,18)/p+1/t10-,11-/m1/s1
InChIKeyKWVCSSPEJFEAKR-GHMZBOCLSA-O
MW331.85 g/mol
LogP0.27
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium

[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium (PubChem CID 9306217) has the molecular formula C14H20ClN2O3S+ and a molecular weight of 331.85 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
PubChem CID9306217
Molecular FormulaC14H20ClN2O3S+
Molecular Weight331.85 g/mol
Exact Mass331.09
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3S/c1-10(12-4-2-3-5-13(12)15)16-8-14(18)17-11-6-7-21(19,20)9-11/h2-5,10-11,16H,6-9H2,1H3,(H,17,18)/p+1/t10-,11-/m1/s1
InChIKeyKWVCSSPEJFEAKR-GHMZBOCLSA-O
XLogP0.27
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
CID 8598600
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 95282350
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51726457
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1S)-1-(2-chlorophenyl)ethyl]azanium
CID 9306150
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-cyclopropylacetamide
CID 81378498

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium (CID 9306217) is [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium is C[C@@H]([NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium?
The InChIKey is KWVCSSPEJFEAKR-GHMZBOCLSA-O. The full InChI is InChI=1S/C14H19ClN2O3S/c1-10(12-4-2-3-5-13(12)15)16-8-14(18)17-11-6-7-21(19,20)9-11/h2-5,10-11,16H,6-9H2,1H3,(H,17,18)/p+1/t10-,11-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium?
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium has a molecular weight of 331.85 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9306217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).