2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid

C24H24N2O8S2 — CID 122184773

IUPAC2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H24N2O8S2/c1-17-3-11-21(12-4-17)35(31,32)25(15-23(27)28)19-7-9-20(10-8-19)26(16-24(29)30)36(33,34)22-13-5-18(2)6-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyMBXJNJNZSJKACU-UHFFFAOYSA-N
MW532.60 g/mol
LogP2.86
Rot. Bonds10

About 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid

2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid (PubChem CID 122184773) has the molecular formula C24H24N2O8S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid
PubChem CID122184773
Molecular FormulaC24H24N2O8S2
Molecular Weight532.60 g/mol
Exact Mass532.10
IUPAC Name2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H24N2O8S2/c1-17-3-11-21(12-4-17)35(31,32)25(15-23(27)28)19-7-9-20(10-8-19)26(16-24(29)30)36(33,34)22-13-5-18(2)6-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyMBXJNJNZSJKACU-UHFFFAOYSA-N
XLogP2.86
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(((4-Methylphenyl)sulfonyl)anilino)propanoic acid
CID 286365
Methyl N-(3-methylphenyl)-N-(phenylsulfonyl)glycinate
CID 875707
2-[Benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[[4-[Carboxymethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
CID 122184787
3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid
CID 1548134
N1,4-dimethyl-N1-(4-{[(4-methylphenyl)sulfonyl]amino}phenyl)benzene-1-sulfonamide
CID 2802106
2,2'-(Naphthalene-1,4-diylbis(tosylazanediyl))diacetic acid
CID 122184777
2-[[4-[Carboxymethyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl]-(4-fluorophenyl)sulfonylamino]acetic acid
CID 122184778
2-[(4-Tert-butylphenyl)sulfonyl-[4-[(4-tert-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184782
2-[[4-[Carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 122184783
2-[[4-[Carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
2-[(4-Butylphenyl)sulfonyl-[4-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid (CID 122184773) is 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
The InChIKey is MBXJNJNZSJKACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8S2/c1-17-3-11-21(12-4-17)35(31,32)25(15-23(27)28)19-7-9-20(10-8-19)26(16-24(29)30)36(33,34)22-13-5-18(2)6-14-22/h3-14H,15-16H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid?
2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid has a molecular weight of 532.60 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylanilino]acetic acid is sourced from PubChem (CID 122184773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).