2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid

C23H22Cl2N2O7S2 — CID 177380869

IUPAC2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C23H22Cl2N2O7S2/c24-18-6-9-21(25)22(13-18)36(32,33)27(11-10-16-4-7-20(8-5-16)35(26,30)31)14-17-2-1-3-19(12-17)34-15-23(28)29/h1-9,12-13H,10-11,14-15H2,(H,28,29)(H2,26,30,31)
InChIKeyUBFAJFSUYSRACR-UHFFFAOYSA-N
MW573.48 g/mol
LogP3.54
Rot. Bonds11

About 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid

2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (PubChem CID 177380869) has the molecular formula C23H22Cl2N2O7S2 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
PubChem CID177380869
Molecular FormulaC23H22Cl2N2O7S2
Molecular Weight573.48 g/mol
Exact Mass572.02
IUPAC Name2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C23H22Cl2N2O7S2/c24-18-6-9-21(25)22(13-18)36(32,33)27(11-10-16-4-7-20(8-5-16)35(26,30)31)14-17-2-1-3-19(12-17)34-15-23(28)29/h1-9,12-13H,10-11,14-15H2,(H,28,29)(H2,26,30,31)
InChIKeyUBFAJFSUYSRACR-UHFFFAOYSA-N
XLogP3.54
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380868
2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380864
2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380857
2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380860
2-[3-[2-[(4-chlorophenyl)sulfonyl-octylamino]ethyl]phenoxy]acetic acid
CID 67938057
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126022767
N-(2,5-dichlorophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126016543
N-(3,5-dichlorophenyl)-2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126020917
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 126022251
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 28545720
5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
CID 70530669

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (CID 177380869) is 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is UBFAJFSUYSRACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O7S2/c24-18-6-9-21(25)22(13-18)36(32,33)27(11-10-16-4-7-20(8-5-16)35(26,30)31)14-17-2-1-3-19(12-17)34-15-23(28)29/h1-9,12-13H,10-11,14-15H2,(H,28,29)(H2,26,30,31).
What are the key properties of 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 573.48 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 177380869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).