methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate

C13H18ClNO4S — CID 22101471

IUPACmethyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1C(C)C
InChIInChI=1S/C13H18ClNO4S/c1-8(2)9-6-11(14)12(20(17,18)15(3)4)7-10(9)13(16)19-5/h6-8H,1-5H3
InChIKeyWHBVHOODVBEHHS-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate

methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate (PubChem CID 22101471) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
PubChem CID22101471
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1C(C)C
InChIInChI=1S/C13H18ClNO4S/c1-8(2)9-6-11(14)12(20(17,18)15(3)4)7-10(9)13(16)19-5/h6-8H,1-5H3
InChIKeyWHBVHOODVBEHHS-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
CID 12050375
2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 977911
ethyl 4-chloro-5-(dimethylsulfamoyl)-2-ethoxybenzoate
CID 68872377
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
CID 18937045
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
methyl (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 25484227
methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
CID 22101466
N-butyl-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 4917995

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate?
The IUPAC name of methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate (CID 22101471) is methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate is COC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1C(C)C.
What is the InChIKey of methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate?
The InChIKey is WHBVHOODVBEHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-8(2)9-6-11(14)12(20(17,18)15(3)4)7-10(9)13(16)19-5/h6-8H,1-5H3.
What are the key properties of methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate?
methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate has a molecular weight of 319.81 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate is sourced from PubChem (CID 22101471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).