(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate

C17H19NO5S — CID 110670472

IUPAC(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C17H19NO5S/c1-12-5-4-6-14(9-12)23-17(19)11-18-24(20,21)16-10-13(2)7-8-15(16)22-3/h4-10,18H,11H2,1-3H3
InChIKeyOPDBOMKVFYLYFY-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.20
Rot. Bonds6

About (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate

(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate (PubChem CID 110670472) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate
PubChem CID110670472
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C17H19NO5S/c1-12-5-4-6-14(9-12)23-17(19)11-18-24(20,21)16-10-13(2)7-8-15(16)22-3/h4-10,18H,11H2,1-3H3
InChIKeyOPDBOMKVFYLYFY-UHFFFAOYSA-N
XLogP2.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate
CID 110670896
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-methoxyphenyl)acetamide
CID 112998674
(3-methylphenyl) 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetate
CID 110670495
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-methylacetamide
CID 8801649
(2-methoxyphenyl) 2-[(2,4-dimethylphenyl)sulfonylamino]acetate
CID 110670998
(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 110670619
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 112992365
N-[2-(dimethylamino)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetamide
CID 112991494
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)acetamide
CID 112996416
N-[2-(3-chlorophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetamide
CID 112995875

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate (CID 110670472) is (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate is COc1ccc(C)cc1S(=O)(=O)NCC(=O)Oc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate?
The InChIKey is OPDBOMKVFYLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-5-4-6-14(9-12)23-17(19)11-18-24(20,21)16-10-13(2)7-8-15(16)22-3/h4-10,18H,11H2,1-3H3.
What are the key properties of (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate?
(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate has a molecular weight of 349.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 110670472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).