[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

C27H25N3O8S2 — CID 25039582

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H25N3O8S2/c1-30(40(35,36)25-13-6-19-4-2-3-5-20(19)16-25)22-9-11-23(12-10-22)37-18-27(32)38-17-26(31)29-21-7-14-24(15-8-21)39(28,33)34/h2-16H,17-18H2,1H3,(H,29,31)(H2,28,33,34)
InChIKeyRROHCRAPHXZULD-UHFFFAOYSA-N
MW583.64 g/mol
LogP2.87
Rot. Bonds10

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 25039582) has the molecular formula C27H25N3O8S2 and a molecular weight of 583.64 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
PubChem CID25039582
Molecular FormulaC27H25N3O8S2
Molecular Weight583.64 g/mol
Exact Mass583.11
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
SMILESCN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H25N3O8S2/c1-30(40(35,36)25-13-6-19-4-2-3-5-20(19)16-25)22-9-11-23(12-10-22)37-18-27(32)38-17-26(31)29-21-7-14-24(15-8-21)39(28,33)34/h2-16H,17-18H2,1H3,(H,29,31)(H2,28,33,34)
InChIKeyRROHCRAPHXZULD-UHFFFAOYSA-N
XLogP2.87
TPSA162.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate
CID 23992871
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(4-methylphenyl)acetamide
CID 17247012
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 2608529
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 17247227
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23851361
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23850338
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 126309888
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2340547
N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[(4-acetamidophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 23877777
[2-(4-chloroanilino)-2-oxoethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 2339750

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate (CID 25039582) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
The InChIKey is RROHCRAPHXZULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O8S2/c1-30(40(35,36)25-13-6-19-4-2-3-5-20(19)16-25)22-9-11-23(12-10-22)37-18-27(32)38-17-26(31)29-21-7-14-24(15-8-21)39(28,33)34/h2-16H,17-18H2,1H3,(H,29,31)(H2,28,33,34).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 583.64 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[4-[methyl(naphthalen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 25039582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).