methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate

C18H15ClN2O6S — CID 56586996

IUPACmethyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O6S/c1-27-16(22)9-15(12-4-2-3-5-14(12)19)21-28(25,26)10-6-7-11-13(8-10)18(24)20-17(11)23/h2-8,15,21H,9H2,1H3,(H,20,23,24)
InChIKeyVZHQWJGRAGNCGX-UHFFFAOYSA-N
MW422.85 g/mol
LogP1.81
Rot. Bonds6

About methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate

methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate (PubChem CID 56586996) has the molecular formula C18H15ClN2O6S and a molecular weight of 422.85 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate
PubChem CID56586996
Molecular FormulaC18H15ClN2O6S
Molecular Weight422.85 g/mol
Exact Mass422.03
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O6S/c1-27-16(22)9-15(12-4-2-3-5-14(12)19)21-28(25,26)10-6-7-11-13(8-10)18(24)20-17(11)23/h2-8,15,21H,9H2,1H3,(H,20,23,24)
InChIKeyVZHQWJGRAGNCGX-UHFFFAOYSA-N
XLogP1.81
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-chlorophenyl)-3-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 2431733
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141
(3S)-3-(2-chlorophenyl)-3-[(4-ethoxycarbonylphenyl)sulfonylamino]propanoate
CID 2400773
ethyl 3-(2-chlorophenyl)-3-[(4-methoxy-2,5-dimethylphenyl)sulfonylamino]propanoate
CID 4018331
methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 60602682
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
N-[4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]phenyl]-3-methylbutanamide
CID 56560691
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 100820384
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate (CID 56586996) is methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate is COC(=O)CC(NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate?
The InChIKey is VZHQWJGRAGNCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6S/c1-27-16(22)9-15(12-4-2-3-5-14(12)19)21-28(25,26)10-6-7-11-13(8-10)18(24)20-17(11)23/h2-8,15,21H,9H2,1H3,(H,20,23,24).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate?
methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate has a molecular weight of 422.85 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[(1,3-dioxoisoindol-5-yl)sulfonylamino]propanoate is sourced from PubChem (CID 56586996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).