methyl 3-chloro-4-(dimethylsulfamoyl)benzoate

C10H12ClNO4S — CID 52857534

IUPACmethyl 3-chloro-4-(dimethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C10H12ClNO4S/c1-12(2)17(14,15)9-5-4-7(6-8(9)11)10(13)16-3/h4-6H,1-3H3
InChIKeyMJNVHHKBDAREHW-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.38
Rot. Bonds3

About methyl 3-chloro-4-(dimethylsulfamoyl)benzoate

methyl 3-chloro-4-(dimethylsulfamoyl)benzoate (PubChem CID 52857534) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is methyl 3-chloro-4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(dimethylsulfamoyl)benzoate
PubChem CID52857534
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Namemethyl 3-chloro-4-(dimethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C10H12ClNO4S/c1-12(2)17(14,15)9-5-4-7(6-8(9)11)10(13)16-3/h4-6H,1-3H3
InChIKeyMJNVHHKBDAREHW-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107276
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
CID 22101471
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 99802892
methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
CID 119993955

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(dimethylsulfamoyl)benzoate?
The IUPAC name of methyl 3-chloro-4-(dimethylsulfamoyl)benzoate (CID 52857534) is methyl 3-chloro-4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-(dimethylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)C)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-(dimethylsulfamoyl)benzoate?
The InChIKey is MJNVHHKBDAREHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-12(2)17(14,15)9-5-4-7(6-8(9)11)10(13)16-3/h4-6H,1-3H3.
What are the key properties of methyl 3-chloro-4-(dimethylsulfamoyl)benzoate?
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate has a molecular weight of 277.73 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 52857534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).