[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

C31H29N3O7S2 — CID 23850338

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29N3O7S2/c1-22(35)32-23-12-18-27(19-13-23)43(38,39)34(2)24-14-16-25(17-15-24)40-21-31(37)41-20-30(36)33-28-10-6-7-11-29(28)42-26-8-4-3-5-9-26/h3-19H,20-21H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyITNDGIFEAPZQQG-UHFFFAOYSA-N
MW619.72 g/mol
LogP5.18
Rot. Bonds12

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (PubChem CID 23850338) has the molecular formula C31H29N3O7S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
PubChem CID23850338
Molecular FormulaC31H29N3O7S2
Molecular Weight619.72 g/mol
Exact Mass619.14
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)cc2)cc1
InChIInChI=1S/C31H29N3O7S2/c1-22(35)32-23-12-18-27(19-13-23)43(38,39)34(2)24-14-16-25(17-15-24)40-21-31(37)41-20-30(36)33-28-10-6-7-11-29(28)42-26-8-4-3-5-9-26/h3-19H,20-21H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyITNDGIFEAPZQQG-UHFFFAOYSA-N
XLogP5.18
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methylsulfanylphenyl)acetamide
CID 92649114
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(2-phenylsulfanylphenyl)acetamide
CID 17247177
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23851361
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 3982898
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 25039582
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4830706
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(4-methylphenyl)acetamide
CID 17247012
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 17247035
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 17247227
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4844934
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23995751

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate (CID 23850338) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCC(=O)Nc3ccccc3Sc3ccccc3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
The InChIKey is ITNDGIFEAPZQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S2/c1-22(35)32-23-12-18-27(19-13-23)43(38,39)34(2)24-14-16-25(17-15-24)40-21-31(37)41-20-30(36)33-28-10-6-7-11-29(28)42-26-8-4-3-5-9-26/h3-19H,20-21H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate has a molecular weight of 619.72 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate is sourced from PubChem (CID 23850338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).