(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate

C17H19NO6S — CID 110670619

IUPAC(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)Oc2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H19NO6S/c1-12-4-6-13(7-5-12)24-17(19)11-18-25(20,21)14-8-9-15(22-2)16(10-14)23-3/h4-10,18H,11H2,1-3H3
InChIKeyBAZJZZUECMTYRF-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.90
Rot. Bonds7

About (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate

(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate (PubChem CID 110670619) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
PubChem CID110670619
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)Oc2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H19NO6S/c1-12-4-6-13(7-5-12)24-17(19)11-18-25(20,21)14-8-9-15(22-2)16(10-14)23-3/h4-10,18H,11H2,1-3H3
InChIKeyBAZJZZUECMTYRF-UHFFFAOYSA-N
XLogP1.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 110670646
N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 126128860
(3-methylphenyl) 2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetate
CID 110670472
N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 21383211
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
(2-methoxyphenyl) 2-[(2,4-dimethylphenyl)sulfonylamino]acetate
CID 110670998
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 112996092
N-(2,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 112996411
(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate (CID 110670619) is (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate is COc1ccc(S(=O)(=O)NCC(=O)Oc2ccc(C)cc2)cc1OC.
What is the InChIKey of (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
The InChIKey is BAZJZZUECMTYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-12-4-6-13(7-5-12)24-17(19)11-18-25(20,21)14-8-9-15(22-2)16(10-14)23-3/h4-10,18H,11H2,1-3H3.
What are the key properties of (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate?
(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate has a molecular weight of 365.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 110670619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).