ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

C18H17ClN2O6S — CID 100529693

IUPACethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6S/c1-3-11-20(14-7-10-16(17(19)12-14)18(22)27-4-2)28(25,26)15-8-5-13(6-9-15)21(23)24/h3,5-10,12H,1,4,11H2,2H3
InChIKeyLAXRKRVTOQXWRS-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.81
Rot. Bonds8

About ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100529693) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100529693
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Nameethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6S/c1-3-11-20(14-7-10-16(17(19)12-14)18(22)27-4-2)28(25,26)15-8-5-13(6-9-15)21(23)24/h3,5-10,12H,1,4,11H2,2H3
InChIKeyLAXRKRVTOQXWRS-UHFFFAOYSA-N
XLogP3.81
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2466330
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100529693) is ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is LAXRKRVTOQXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c1-3-11-20(14-7-10-16(17(19)12-14)18(22)27-4-2)28(25,26)15-8-5-13(6-9-15)21(23)24/h3,5-10,12H,1,4,11H2,2H3.
What are the key properties of ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 424.86 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100529693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).