(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate

C19H22ClNO4S — CID 18280867

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H22ClNO4S/c1-12(2)16-11-17(20)13(3)10-18(16)25-19(22)14-6-8-15(9-7-14)26(23,24)21(4)5/h6-12H,1-5H3
InChIKeyJNAUALIQIWBCPZ-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.24
Rot. Bonds5

About (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate

(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate (PubChem CID 18280867) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
PubChem CID18280867
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H22ClNO4S/c1-12(2)16-11-17(20)13(3)10-18(16)25-19(22)14-6-8-15(9-7-14)26(23,24)21(4)5/h6-12H,1-5H3
InChIKeyJNAUALIQIWBCPZ-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 4801402
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 18272285
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 27300615
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
(1-amino-1-oxopropan-2-yl) 4-(dimethylsulfamoyl)benzoate
CID 46789274
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
CID 22101471
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 55316848
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate (CID 18280867) is (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate is Cc1cc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate?
The InChIKey is JNAUALIQIWBCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-12(2)16-11-17(20)13(3)10-18(16)25-19(22)14-6-8-15(9-7-14)26(23,24)21(4)5/h6-12H,1-5H3.
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate has a molecular weight of 395.91 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 18280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).