2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid

C26H24N2O7S2 — CID 177380860

IUPAC2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H24N2O7S2/c27-36(31,32)24-11-8-19(9-12-24)16-28(17-20-4-3-7-23(14-20)35-18-26(29)30)37(33,34)25-13-10-21-5-1-2-6-22(21)15-25/h1-15H,16-18H2,(H,29,30)(H2,27,31,32)
InChIKeyUOHYCDPYXMVDEK-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.34
Rot. Bonds10

About 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid

2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 177380860) has the molecular formula C26H24N2O7S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
PubChem CID177380860
Molecular FormulaC26H24N2O7S2
Molecular Weight540.62 g/mol
Exact Mass540.10
IUPAC Name2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H24N2O7S2/c27-36(31,32)24-11-8-19(9-12-24)16-28(17-20-4-3-7-23(14-20)35-18-26(29)30)37(33,34)25-13-10-21-5-1-2-6-22(21)15-25/h1-15H,16-18H2,(H,29,30)(H2,27,31,32)
InChIKeyUOHYCDPYXMVDEK-UHFFFAOYSA-N
XLogP3.34
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380857
2-[3-[[(4-methylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 177380864
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
CID 66921358
CID 66921358
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
CID 10206935
2-[3-[[[4-(1,2-dihydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
CID 10238971
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
2-[3-[benzenesulfonyl(benzyl)amino]phenoxy]acetic acid
CID 54481093
2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
CID 177380872
N,N-dibenzyl-7-bromonaphthalene-2-sulfonamide
CID 44550989
methyl 7-(dibenzylsulfamoyl)naphthalene-2-carboxylate
CID 44549141

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid (CID 177380860) is 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid is NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is UOHYCDPYXMVDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7S2/c27-36(31,32)24-11-8-19(9-12-24)16-28(17-20-4-3-7-23(14-20)35-18-26(29)30)37(33,34)25-13-10-21-5-1-2-6-22(21)15-25/h1-15H,16-18H2,(H,29,30)(H2,27,31,32).
What are the key properties of 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 540.62 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 177380860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).