2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid

C24H20F4N2O8S2 — CID 155007527

IUPAC2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H20F4N2O8S2/c25-19-7-5-17(9-21(19)27)39(35,36)29(13-23(31)32)11-15-3-1-2-4-16(15)12-30(14-24(33)34)40(37,38)18-6-8-20(26)22(28)10-18/h1-10H,11-14H2,(H,31,32)(H,33,34)
InChIKeyXHINAPAIDBXGKT-UHFFFAOYSA-N
MW604.56 g/mol
LogP2.79
Rot. Bonds12

About 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid

2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid (PubChem CID 155007527) has the molecular formula C24H20F4N2O8S2 and a molecular weight of 604.56 g/mol. Its IUPAC name is 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid
PubChem CID155007527
Molecular FormulaC24H20F4N2O8S2
Molecular Weight604.56 g/mol
Exact Mass604.06
IUPAC Name2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H20F4N2O8S2/c25-19-7-5-17(9-21(19)27)39(35,36)29(13-23(31)32)11-15-3-1-2-4-16(15)12-30(14-24(33)34)40(37,38)18-6-8-20(26)22(28)10-18/h1-10H,11-14H2,(H,31,32)(H,33,34)
InChIKeyXHINAPAIDBXGKT-UHFFFAOYSA-N
XLogP2.79
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]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-[[2-[[carboxymethyl(dibenzofuran-2-ylsulfonyl)amino]methyl]phenyl]methyl-dibenzofuran-2-ylsulfonylamino]acetic acid
CID 154653276
1-[[benzenesulfonyl(carboxymethyl)amino]methyl]-2-[[carboxymethyl(sulfinato)amino]methyl]benzene
CID 155007533
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
2-[cyclopentyl-(3,4-difluorophenyl)sulfonylamino]acetic acid
CID 60828784
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-[(3-chloro-4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261953
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
2-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62032432
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 4075266
2-[(3-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 146128222
2-[benzyl(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 2109646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid (CID 155007527) is 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1CN(CC(=O)O)S(=O)(=O)c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid?
The InChIKey is XHINAPAIDBXGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N2O8S2/c25-19-7-5-17(9-21(19)27)39(35,36)29(13-23(31)32)11-15-3-1-2-4-16(15)12-30(14-24(33)34)40(37,38)18-6-8-20(26)22(28)10-18/h1-10H,11-14H2,(H,31,32)(H,33,34).
What are the key properties of 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid?
2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid has a molecular weight of 604.56 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[carboxymethyl-(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl-(3,4-difluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 155007527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).