3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid

C20H24N2O8S2 — CID 21496766

IUPAC3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCN(CCC(=O)O)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O8S2/c23-19(24)11-13-21(31(27,28)17-7-3-1-4-8-17)15-16-22(14-12-20(25)26)32(29,30)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,24)(H,25,26)
InChIKeyUMAYBFFOGBMYHE-UHFFFAOYSA-N
MW484.55 g/mol
LogP1.32
Rot. Bonds13

About 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid

3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid (PubChem CID 21496766) has the molecular formula C20H24N2O8S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
PubChem CID21496766
Molecular FormulaC20H24N2O8S2
Molecular Weight484.55 g/mol
Exact Mass484.10
IUPAC Name3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
SMILESO=C(O)CCN(CCN(CCC(=O)O)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O8S2/c23-19(24)11-13-21(31(27,28)17-7-3-1-4-8-17)15-16-22(14-12-20(25)26)32(29,30)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,24)(H,25,26)
InChIKeyUMAYBFFOGBMYHE-UHFFFAOYSA-N
XLogP1.32
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
N,N-dipropylbenzenesulfonamide
CID 4053954
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid (CID 21496766) is 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid is O=C(O)CCN(CCN(CCC(=O)O)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid?
The InChIKey is UMAYBFFOGBMYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S2/c23-19(24)11-13-21(31(27,28)17-7-3-1-4-8-17)15-16-22(14-12-20(25)26)32(29,30)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,23,24)(H,25,26).
What are the key properties of 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid?
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 1.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 21496766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).