2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid

C28H28N2O8S2 — CID 134135178

IUPAC2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O8S2/c1-3-37-20-9-13-22(14-10-20)39(33,34)29-26-17-19(18-27(31)32)28(25-8-6-5-7-24(25)26)30-40(35,36)23-15-11-21(12-16-23)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
InChIKeyDJIWDAFNSXBZMO-UHFFFAOYSA-N
MW584.67 g/mol
LogP4.87
Rot. Bonds12

About 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid

2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid (PubChem CID 134135178) has the molecular formula C28H28N2O8S2 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid
PubChem CID134135178
Molecular FormulaC28H28N2O8S2
Molecular Weight584.67 g/mol
Exact Mass584.13
IUPAC Name2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(CC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O8S2/c1-3-37-20-9-13-22(14-10-20)39(33,34)29-26-17-19(18-27(31)32)28(25-8-6-5-7-24(25)26)30-40(35,36)23-15-11-21(12-16-23)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
InChIKeyDJIWDAFNSXBZMO-UHFFFAOYSA-N
XLogP4.87
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid (CID 134135178) is 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid is CCOc1ccc(S(=O)(=O)Nc2cc(CC(=O)O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid?
The InChIKey is DJIWDAFNSXBZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8S2/c1-3-37-20-9-13-22(14-10-20)39(33,34)29-26-17-19(18-27(31)32)28(25-8-6-5-7-24(25)26)30-40(35,36)23-15-11-21(12-16-23)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid?
2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid has a molecular weight of 584.67 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis[(4-ethoxyphenyl)sulfonylamino]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 134135178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).