(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate

C16H16ClNO4S — CID 4812815

IUPAC(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H16ClNO4S/c1-11-9-13(17)7-8-15(11)22-16(19)12-5-4-6-14(10-12)23(20,21)18(2)3/h4-10H,1-3H3
InChIKeyBGSPTSGSGRSZCC-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.12
Rot. Bonds4

About (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate

(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 4812815) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
PubChem CID4812815
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H16ClNO4S/c1-11-9-13(17)7-8-15(11)22-16(19)12-5-4-6-14(10-12)23(20,21)18(2)3/h4-10H,1-3H3
InChIKeyBGSPTSGSGRSZCC-UHFFFAOYSA-N
XLogP3.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.12
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

(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
(4-tert-butyl-2-methylphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 9171713
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 8826350
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
N-[(4-chlorophenyl)methyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 26731707
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
N-(5-chloro-2-fluorophenyl)-3-(dimethylsulfamoyl)benzamide
CID 2664609

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate (CID 4812815) is (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate is Cc1cc(Cl)ccc1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is BGSPTSGSGRSZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-11-9-13(17)7-8-15(11)22-16(19)12-5-4-6-14(10-12)23(20,21)18(2)3/h4-10H,1-3H3.
What are the key properties of (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 353.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4812815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).