(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate

C17H17ClN2O6S — CID 16549761

IUPAC(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(C(N)=O)c(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1
InChIInChI=1S/C17H17ClN2O6S/c1-20(2)27(23,24)11-5-7-14(18)13(9-11)17(22)26-15-8-10(25-3)4-6-12(15)16(19)21/h4-9H,1-3H3,(H2,19,21)
InChIKeyLZJBRZVMUGGTKD-UHFFFAOYSA-N
MW412.85 g/mol
LogP1.92
Rot. Bonds6

About (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate

(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 16549761) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID16549761
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCOc1ccc(C(N)=O)c(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1
InChIInChI=1S/C17H17ClN2O6S/c1-20(2)27(23,24)11-5-7-14(18)13(9-11)17(22)26-15-8-10(25-3)4-6-12(15)16(19)21/h4-9H,1-3H3,(H2,19,21)
InChIKeyLZJBRZVMUGGTKD-UHFFFAOYSA-N
XLogP1.92
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 30788136
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55391584
(2-methoxyphenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878752
(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 60581000
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
(2-carbamoyl-5-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 18084445
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
(2-carbamoyl-5-methoxyphenyl) 2-(2,5-dichlorophenoxy)acetate
CID 18272979
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 16549761) is (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate is COc1ccc(C(N)=O)c(OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1.
What is the InChIKey of (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is LZJBRZVMUGGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-20(2)27(23,24)11-5-7-14(18)13(9-11)17(22)26-15-8-10(25-3)4-6-12(15)16(19)21/h4-9H,1-3H3,(H2,19,21).
What are the key properties of (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 412.85 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 16549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).