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

C17H16N2O6S — CID 100529375

IUPACmethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6S/c1-3-11-18(15-6-4-5-13(12-15)17(20)25-2)26(23,24)16-9-7-14(8-10-16)19(21)22/h3-10,12H,1,11H2,2H3
InChIKeyILHYHVVVQDRMBA-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.76
Rot. Bonds7

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

methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100529375) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100529375
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namemethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6S/c1-3-11-18(15-6-4-5-13(12-15)17(20)25-2)26(23,24)16-9-7-14(8-10-16)19(21)22/h3-10,12H,1,11H2,2H3
InChIKeyILHYHVVVQDRMBA-UHFFFAOYSA-N
XLogP2.76
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.76
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 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
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-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
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
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
methyl 3-[methylsulfonyl-[3-oxo-3-(prop-2-enylamino)propyl]amino]benzoate
CID 113145588
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100529375) is methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is ILHYHVVVQDRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-3-11-18(15-6-4-5-13(12-15)17(20)25-2)26(23,24)16-9-7-14(8-10-16)19(21)22/h3-10,12H,1,11H2,2H3.
What are the key properties of methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 376.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100529375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).