(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C18H17ClFNO5S — CID 7991085

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C18H17ClFNO5S/c1-25-16-8-5-11(9-17(16)27(23,24)21-12-6-7-12)18(22)26-10-13-14(19)3-2-4-15(13)20/h2-5,8-9,12,21H,6-7,10H2,1H3
InChIKeyCHWSZRNVDAYNFR-UHFFFAOYSA-N
MW413.85 g/mol
LogP3.29
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 7991085) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID7991085
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C18H17ClFNO5S/c1-25-16-8-5-11(9-17(16)27(23,24)21-12-6-7-12)18(22)26-10-13-14(19)3-2-4-15(13)20/h2-5,8-9,12,21H,6-7,10H2,1H3
InChIKeyCHWSZRNVDAYNFR-UHFFFAOYSA-N
XLogP3.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991073
(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973521
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
(3-methylquinoxalin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 46819279
2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702678
1,3-benzoxazol-2-ylmethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
(2-chlorophenyl)methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672183
ethyl 3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]benzoate
CID 9228353
[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
3-(cyclopropylsulfamoyl)-N-[(2-fluorophenyl)methyl]-4-methoxy-N-methylbenzamide
CID 51195778
(2,3-difluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475074

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 7991085) is (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is CHWSZRNVDAYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-25-16-8-5-11(9-17(16)27(23,24)21-12-6-7-12)18(22)26-10-13-14(19)3-2-4-15(13)20/h2-5,8-9,12,21H,6-7,10H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 413.85 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7991085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).