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

C18H17ClFNO5S — CID 100546076

IUPACmethyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H17ClFNO5S/c1-4-9-21(16-10-12(18(22)26-3)5-7-14(16)19)27(23,24)13-6-8-17(25-2)15(20)11-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyAPPRPMRZZZZQDE-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.66
Rot. Bonds7

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

methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100546076) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100546076
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Namemethyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H17ClFNO5S/c1-4-9-21(16-10-12(18(22)26-3)5-7-14(16)19)27(23,24)13-6-8-17(25-2)15(20)11-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyAPPRPMRZZZZQDE-UHFFFAOYSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077
3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100545305
3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758
(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42977798
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
N-(3-acetylphenyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2711528
N-(2,5-dichlorophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517325
methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100513252
[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970
N-(3-butoxypropyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 46799052
2-chloro-N-(furan-3-ylmethyl)-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 55838273

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100546076) is methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is APPRPMRZZZZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-4-9-21(16-10-12(18(22)26-3)5-7-14(16)19)27(23,24)13-6-8-17(25-2)15(20)11-13/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate?
methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 413.85 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-fluoro-4-methoxyphenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100546076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).