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

C17H20N2O7S2 — CID 177380857

IUPAC2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C17H20N2O7S2/c1-27(22,23)19(10-13-5-7-16(8-6-13)28(18,24)25)11-14-3-2-4-15(9-14)26-12-17(20)21/h2-9H,10-12H2,1H3,(H,20,21)(H2,18,24,25)
InChIKeyLRZJDNUNCFXTOJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.76
Rot. Bonds9

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

2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 177380857) has the molecular formula C17H20N2O7S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
PubChem CID177380857
Molecular FormulaC17H20N2O7S2
Molecular Weight428.49 g/mol
Exact Mass428.07
IUPAC Name2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C17H20N2O7S2/c1-27(22,23)19(10-13-5-7-16(8-6-13)28(18,24)25)11-14-3-2-4-15(9-14)26-12-17(20)21/h2-9H,10-12H2,1H3,(H,20,21)(H2,18,24,25)
InChIKeyLRZJDNUNCFXTOJ-UHFFFAOYSA-N
XLogP0.76
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380860
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
3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376114
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-[[[4-(1,2-dihydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
CID 10238971
4-[[[3-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 46998054
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
CID 10206935

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid (CID 177380857) is 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid is CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is LRZJDNUNCFXTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S2/c1-27(22,23)19(10-13-5-7-16(8-6-13)28(18,24)25)11-14-3-2-4-15(9-14)26-12-17(20)21/h2-9H,10-12H2,1H3,(H,20,21)(H2,18,24,25).
What are the key properties of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 177380857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).