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

C24H26N2O7S2 — CID 177380864

IUPAC2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H26N2O7S2/c1-18-5-9-23(10-6-18)35(31,32)26(14-13-19-7-11-22(12-8-19)34(25,29)30)16-20-3-2-4-21(15-20)33-17-24(27)28/h2-12,15H,13-14,16-17H2,1H3,(H,27,28)(H2,25,29,30)
InChIKeyNXOMDCVBOUVYFL-UHFFFAOYSA-N
MW518.61 g/mol
LogP2.54
Rot. Bonds11

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

2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (PubChem CID 177380864) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
PubChem CID177380864
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Name2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C24H26N2O7S2/c1-18-5-9-23(10-6-18)35(31,32)26(14-13-19-7-11-22(12-8-19)34(25,29)30)16-20-3-2-4-21(15-20)33-17-24(27)28/h2-12,15H,13-14,16-17H2,1H3,(H,27,28)(H2,25,29,30)
InChIKeyNXOMDCVBOUVYFL-UHFFFAOYSA-N
XLogP2.54
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.54
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-[[(2,5-dichlorophenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380869
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-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
2-(3-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40613651
CID 66921358
CID 66921358
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (CID 177380864) is 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is NXOMDCVBOUVYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-18-5-9-23(10-6-18)35(31,32)26(14-13-19-7-11-22(12-8-19)34(25,29)30)16-20-3-2-4-21(15-20)33-17-24(27)28/h2-12,15H,13-14,16-17H2,1H3,(H,27,28)(H2,25,29,30).
What are the key properties of 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 518.61 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 177380864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).