(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C18H19NO6S — CID 24650561

IUPAC(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H19NO6S/c1-13(20)14-4-10-17(11-5-14)26(22,23)19(2)12-18(21)25-16-8-6-15(24-3)7-9-16/h4-11H,12H2,1-3H3
InChIKeyVIIJJZFTTDFTDN-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.12
Rot. Bonds7

About (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 24650561) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID24650561
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C18H19NO6S/c1-13(20)14-4-10-17(11-5-14)26(22,23)19(2)12-18(21)25-16-8-6-15(24-3)7-9-16/h4-11H,12H2,1-3H3
InChIKeyVIIJJZFTTDFTDN-UHFFFAOYSA-N
XLogP2.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 36569460
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate
CID 2219895
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
CID 3724820

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 24650561) is (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is COc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is VIIJJZFTTDFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-13(20)14-4-10-17(11-5-14)26(22,23)19(2)12-18(21)25-16-8-6-15(24-3)7-9-16/h4-11H,12H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 377.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24650561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).