(2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate

C17H15ClFNO4S — CID 7973883

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C17H15ClFNO4S/c1-2-9-20-25(22,23)13-6-3-5-12(10-13)17(21)24-11-14-15(18)7-4-8-16(14)19/h2-8,10,20H,1,9,11H2
InChIKeyDOAABOBODAJYLK-UHFFFAOYSA-N
MW383.83 g/mol
LogP3.30
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate

(2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973883) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973883
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCc2c(F)cccc2Cl)c1
InChIInChI=1S/C17H15ClFNO4S/c1-2-9-20-25(22,23)13-6-3-5-12(10-13)17(21)24-11-14-15(18)7-4-8-16(14)19/h2-8,10,20H,1,9,11H2
InChIKeyDOAABOBODAJYLK-UHFFFAOYSA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl)methyl 3-[(2-amino-2-oxoethyl)sulfamoyl]benzoate
CID 4852083
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973703
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(prop-2-enylsulfamoyl)benzamide
CID 18112215
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973749
3-(prop-2-enylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109062412
(2-chloro-6-fluorophenyl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55475796
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
(2-chloro-6-fluorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 8574868
N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55862592
(2-chloro-6-fluorophenyl)methyl 4-benzamidobenzoate
CID 1293916
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate (CID 7973883) is (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)OCc2c(F)cccc2Cl)c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is DOAABOBODAJYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c1-2-9-20-25(22,23)13-6-3-5-12(10-13)17(21)24-11-14-15(18)7-4-8-16(14)19/h2-8,10,20H,1,9,11H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate?
(2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 383.83 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).