ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate

C20H19ClN2O7S — CID 100672822

IUPACethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1Cl
InChIInChI=1S/C20H19ClN2O7S/c1-3-30-20(26)14-6-4-12(10-15(14)21)22-31(27,28)13-5-7-17(29-2)16(11-13)23-18(24)8-9-19(23)25/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyLMQMQSCZPQRZFV-UHFFFAOYSA-N
MW466.90 g/mol
LogP2.98
Rot. Bonds7

About ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate

ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate (PubChem CID 100672822) has the molecular formula C20H19ClN2O7S and a molecular weight of 466.90 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate
PubChem CID100672822
Molecular FormulaC20H19ClN2O7S
Molecular Weight466.90 g/mol
Exact Mass466.06
IUPAC Nameethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1Cl
InChIInChI=1S/C20H19ClN2O7S/c1-3-30-20(26)14-6-4-12(10-15(14)21)22-31(27,28)13-5-7-17(29-2)16(11-13)23-18(24)8-9-19(23)25/h4-7,10-11,22H,3,8-9H2,1-2H3
InChIKeyLMQMQSCZPQRZFV-UHFFFAOYSA-N
XLogP2.98
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-5-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]benzoate
CID 150284750
ethyl 2-chloro-4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 38011078
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 100512130
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 100508329
N-(3-chloro-4-methylphenyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46764647
N-[4-(cyanomethyl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100637490
N-(3,4-dimethoxyphenyl)-4-(2,5-dioxopyrrolidin-1-yl)-3-methylbenzenesulfonamide
CID 43853558
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 100608324
ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 100539948
ethyl 5-[(3-fluoro-4-methoxyphenyl)sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 151740078
ethyl 4-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-methylbenzoate
CID 38011110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate (CID 100672822) is ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate?
The InChIKey is LMQMQSCZPQRZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O7S/c1-3-30-20(26)14-6-4-12(10-15(14)21)22-31(27,28)13-5-7-17(29-2)16(11-13)23-18(24)8-9-19(23)25/h4-7,10-11,22H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate?
ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate has a molecular weight of 466.90 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[3-(2,5-dioxopyrrolidin-1-yl)-4-methoxyphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 100672822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).