2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid

C26H20Cl2N2O8S2 — CID 154998031

IUPAC2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2Cl)c2ccccc12)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C26H20Cl2N2O8S2/c27-19-9-3-5-11-23(19)39(35,36)29(15-25(31)32)21-13-14-22(18-8-2-1-7-17(18)21)30(16-26(33)34)40(37,38)24-12-6-4-10-20(24)28/h1-14H,15-16H2,(H,31,32)(H,33,34)
InChIKeyJAFHUJHQXOFGBC-UHFFFAOYSA-N
MW623.49 g/mol
LogP4.71
Rot. Bonds10

About 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid

2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid (PubChem CID 154998031) has the molecular formula C26H20Cl2N2O8S2 and a molecular weight of 623.49 g/mol. Its IUPAC name is 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid
PubChem CID154998031
Molecular FormulaC26H20Cl2N2O8S2
Molecular Weight623.49 g/mol
Exact Mass622.00
IUPAC Name2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2Cl)c2ccccc12)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C26H20Cl2N2O8S2/c27-19-9-3-5-11-23(19)39(35,36)29(15-25(31)32)21-13-14-22(18-8-2-1-7-17(18)21)30(16-26(33)34)40(37,38)24-12-6-4-10-20(24)28/h1-14H,15-16H2,(H,31,32)(H,33,34)
InChIKeyJAFHUJHQXOFGBC-UHFFFAOYSA-N
XLogP4.71
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid (CID 154998031) is 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid is O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2Cl)c2ccccc12)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid?
The InChIKey is JAFHUJHQXOFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O8S2/c27-19-9-3-5-11-23(19)39(35,36)29(15-25(31)32)21-13-14-22(18-8-2-1-7-17(18)21)30(16-26(33)34)40(37,38)24-12-6-4-10-20(24)28/h1-14H,15-16H2,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid?
2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid has a molecular weight of 623.49 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[carboxymethyl-(2-chlorophenyl)sulfonylamino]naphthalen-1-yl]-(2-chlorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 154998031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).