ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

C18H18N2O6S — CID 100529425

IUPACethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6S/c1-3-12-19(16-7-5-6-14(13-16)18(21)26-4-2)27(24,25)17-10-8-15(9-11-17)20(22)23/h3,5-11,13H,1,4,12H2,2H3
InChIKeyUUZVQQXMXMEDST-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.15
Rot. Bonds8

About ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100529425) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100529425
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Nameethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6S/c1-3-12-19(16-7-5-6-14(13-16)18(21)26-4-2)27(24,25)17-10-8-15(9-11-17)20(22)23/h3,5-11,13H,1,4,12H2,2H3
InChIKeyUUZVQQXMXMEDST-UHFFFAOYSA-N
XLogP3.15
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.15
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

methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100540686
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100529425) is ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is UUZVQQXMXMEDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-3-12-19(16-7-5-6-14(13-16)18(21)26-4-2)27(24,25)17-10-8-15(9-11-17)20(22)23/h3,5-11,13H,1,4,12H2,2H3.
What are the key properties of ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 390.42 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100529425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).