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

C17H15ClFNO4S — CID 100505001

IUPACmethyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO4S/c1-3-10-20(25(22,23)14-7-5-13(19)6-8-14)16-11-12(17(21)24-2)4-9-15(16)18/h3-9,11H,1,10H2,2H3
InChIKeyDXYXPXHKYYPFLH-UHFFFAOYSA-N
MW383.83 g/mol
LogP3.65
Rot. Bonds6

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

methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100505001) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100505001
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Namemethyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO4S/c1-3-10-20(25(22,23)14-7-5-13(19)6-8-14)16-11-12(17(21)24-2)4-9-15(16)18/h3-9,11H,1,10H2,2H3
InChIKeyDXYXPXHKYYPFLH-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100505001) is methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is DXYXPXHKYYPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c1-3-10-20(25(22,23)14-7-5-13(19)6-8-14)16-11-12(17(21)24-2)4-9-15(16)18/h3-9,11H,1,10H2,2H3.
What are the key properties of methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate?
methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 383.83 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100505001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).