[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate

C23H23NO5S — CID 4815823

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-24(30(26,27)22-6-4-3-5-7-22)19-11-15-21(16-12-19)29-23(25)17-10-18-8-13-20(28-2)14-9-18/h3-9,11-16H,10,17H2,1-2H3
InChIKeyQIPPFWLZZYMPLJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.06
Rot. Bonds8

About [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate

[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 4815823) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
PubChem CID4815823
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-24(30(26,27)22-6-4-3-5-7-22)19-11-15-21(16-12-19)29-23(25)17-10-18-8-13-20(28-2)14-9-18/h3-9,11-16H,10,17H2,1-2H3
InChIKeyQIPPFWLZZYMPLJ-UHFFFAOYSA-N
XLogP4.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 16574816
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-thiophen-2-ylacetate
CID 7921898
N-benzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methylbenzamide
CID 3472525
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 2-(2-methylphenoxy)acetate
CID 4813561
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
N,N-dibenzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126373552
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 4812581
[4-(2-methoxy-2-oxoethyl)phenyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 18076744
CID 70464798
CID 70464798
N-[4-[(3-methoxyphenyl)methoxy]phenyl]-N-methylbenzenesulfonamide
CID 2489691
[4-[benzenesulfonyl(methyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 7750186

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate (CID 4815823) is [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is QIPPFWLZZYMPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-24(30(26,27)22-6-4-3-5-7-22)19-11-15-21(16-12-19)29-23(25)17-10-18-8-13-20(28-2)14-9-18/h3-9,11-16H,10,17H2,1-2H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 425.51 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 4815823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).