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(CC1=CC=C(C=C1)S(=O)(=O)N)CC2=CC(=CC=C2)OCC(=O)O
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
MW428.50 g/mol
LogP0.60
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 428.50 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 Weight428.50 g/mol
Exact Mass428.07
IUPAC Name2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESCS(=O)(=O)N(CC1=CC=C(C=C1)S(=O)(=O)N)CC2=CC(=CC=C2)OCC(=O)O
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
XLogP0.60
TPSA161.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity720

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenoxy)acetic acid
CID 10126807
2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
{4-[[4-(Difluoro-phosphono-methyl)-3-methoxy-benzyl]-(4-dimethylsulfamoyl-benzyl)-sulfamoyl]-phenoxy}-acetic acid
CID 44404296
{4-[[4-(Difluoro-phosphono-methyl)-benzyl]-(4-dimethylsulfamoyl-benzyl)-sulfamoyl]-phenoxy}-acetic acid
CID 44404360
(4-[Methyl-(toluene-4-sulfonyl)-amino]-phenoxy)-acetic acid
CID 2428985
2-[3-[[Benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380853
2-[3-[[(4-Methylphenyl)sulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380854
2-[3-[[(4-Chlorophenyl)sulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380855
2-[3-[[(4-Bromophenyl)sulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380856
2-[3-[[(4-Tert-butylphenyl)sulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380858
2-[3-[[(2,5-Dichlorophenyl)sulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380859
2-[3-[[Naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380860

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(CC1=CC=C(C=C1)S(=O)(=O)N)CC2=CC(=CC=C2)OCC(=O)O.
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 428.50 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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).