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

C17H17ClFNO5S — CID 7973521

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H17ClFNO5S/c1-20(2)26(22,23)16-9-11(7-8-15(16)24-3)17(21)25-10-12-13(18)5-4-6-14(12)19/h4-9H,10H2,1-3H3
InChIKeyMEMCSXGAKZAGCF-UHFFFAOYSA-N
MW401.84 g/mol
LogP3.10
Rot. Bonds6

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

(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 7973521) has the molecular formula C17H17ClFNO5S and a molecular weight of 401.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID7973521
Molecular FormulaC17H17ClFNO5S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H17ClFNO5S/c1-20(2)26(22,23)16-9-11(7-8-15(16)24-3)17(21)25-10-12-13(18)5-4-6-14(12)19/h4-9H,10H2,1-3H3
InChIKeyMEMCSXGAKZAGCF-UHFFFAOYSA-N
XLogP3.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991085
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]acetamide
CID 9106527
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973287
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853
[2-(3-fluoroanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973222
3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 17027721
[(Z)-pent-2-enyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 94448571

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 7973521) is (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is MEMCSXGAKZAGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO5S/c1-20(2)26(22,23)16-9-11(7-8-15(16)24-3)17(21)25-10-12-13(18)5-4-6-14(12)19/h4-9H,10H2,1-3H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate?
(2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 401.84 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7973521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).