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

C20H23NO6S — CID 36569460

IUPAC(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCCCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-4-13-26-17-7-9-18(10-8-17)27-20(23)14-21(3)28(24,25)19-11-5-16(6-12-19)15(2)22/h5-12H,4,13-14H2,1-3H3
InChIKeyWGWSTYDOSYXZBL-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.90
Rot. Bonds9

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

(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 36569460) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID36569460
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCCCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-4-13-26-17-7-9-18(10-8-17)27-20(23)14-21(3)28(24,25)19-11-5-16(6-12-19)15(2)22/h5-12H,4,13-14H2,1-3H3
InChIKeyWGWSTYDOSYXZBL-UHFFFAOYSA-N
XLogP2.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.90
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-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
4-acetyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 4789847
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-propoxybenzenesulfonamide
CID 79386966
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 36569460) is (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CCCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is WGWSTYDOSYXZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-4-13-26-17-7-9-18(10-8-17)27-20(23)14-21(3)28(24,25)19-11-5-16(6-12-19)15(2)22/h5-12H,4,13-14H2,1-3H3.
What are the key properties of (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 405.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 36569460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).