(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate

C16H16ClNO4S — CID 7994009

IUPAC(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(C)c(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-10-3-4-11(2)12(7-10)9-22-16(19)14-8-13(23(18,20)21)5-6-15(14)17/h3-8H,9H2,1-2H3,(H2,18,20,21)
InChIKeyMDYXVUWLCFXWPP-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.96
Rot. Bonds4

About (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate

(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate (PubChem CID 7994009) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
PubChem CID7994009
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(C)c(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-10-3-4-11(2)12(7-10)9-22-16(19)14-8-13(23(18,20)21)5-6-15(14)17/h3-8H,9H2,1-2H3,(H2,18,20,21)
InChIKeyMDYXVUWLCFXWPP-UHFFFAOYSA-N
XLogP2.96
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylphenyl)methyl 2-chloro-5-sulfamoylbenzoate
CID 7994023
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
methyl 5-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
(2,6-dichlorophenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7890719
(2,5-dimethylphenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 7891565
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985997
(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16543802
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate (CID 7994009) is (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate is Cc1ccc(C)c(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate?
The InChIKey is MDYXVUWLCFXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-10-3-4-11(2)12(7-10)9-22-16(19)14-8-13(23(18,20)21)5-6-15(14)17/h3-8H,9H2,1-2H3,(H2,18,20,21).
What are the key properties of (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate?
(2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate has a molecular weight of 353.83 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7994009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).