(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate

C17H18ClNO4S — CID 8914010

IUPAC(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(Cl)cc(C)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18ClNO4S/c1-11-8-14(18)9-12(2)16(11)23-17(20)13-6-5-7-15(10-13)24(21,22)19(3)4/h5-10H,1-4H3
InChIKeyXJFKJCVWCDOSHI-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.43
Rot. Bonds4

About (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate

(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 8914010) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
PubChem CID8914010
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(Cl)cc(C)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18ClNO4S/c1-11-8-14(18)9-12(2)16(11)23-17(20)13-6-5-7-15(10-13)24(21,22)19(3)4/h5-10H,1-4H3
InChIKeyXJFKJCVWCDOSHI-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.43
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

(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
CID 129452366
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate (CID 8914010) is (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate is Cc1cc(Cl)cc(C)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is XJFKJCVWCDOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-11-8-14(18)9-12(2)16(11)23-17(20)13-6-5-7-15(10-13)24(21,22)19(3)4/h5-10H,1-4H3.
What are the key properties of (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate?
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 367.85 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 8914010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).