2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide

C22H14Cl4N2O5S2 — CID 69073232

IUPAC2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
SMILESNS(=O)(=O)c1c(-c2cccc(Cl)c2Cl)c(S(N)(=O)=O)c2cc(O)ccc2c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H14Cl4N2O5S2/c23-15-5-1-3-12(19(15)25)17-11-8-7-10(29)9-14(11)21(34(27,30)31)18(22(17)35(28,32)33)13-4-2-6-16(24)20(13)26/h1-9,29H,(H2,27,30,31)(H2,28,32,33)
InChIKeyXKNNNSYDTDLKKY-UHFFFAOYSA-N
MW592.31 g/mol
LogP5.79
Rot. Bonds4

About 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide

2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide (PubChem CID 69073232) has the molecular formula C22H14Cl4N2O5S2 and a molecular weight of 592.31 g/mol. Its IUPAC name is 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide.

Molecular Properties

Compound Name2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
PubChem CID69073232
Molecular FormulaC22H14Cl4N2O5S2
Molecular Weight592.31 g/mol
Exact Mass589.91
IUPAC Name2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide
SMILESNS(=O)(=O)c1c(-c2cccc(Cl)c2Cl)c(S(N)(=O)=O)c2cc(O)ccc2c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H14Cl4N2O5S2/c23-15-5-1-3-12(19(15)25)17-11-8-7-10(29)9-14(11)21(34(27,30)31)18(22(17)35(28,32)33)13-4-2-6-16(24)20(13)26/h1-9,29H,(H2,27,30,31)(H2,28,32,33)
InChIKeyXKNNNSYDTDLKKY-UHFFFAOYSA-N
XLogP5.79
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The IUPAC name of 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide (CID 69073232) is 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide.
What is the SMILES notation for 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The canonical SMILES for 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide is NS(=O)(=O)c1c(-c2cccc(Cl)c2Cl)c(S(N)(=O)=O)c2cc(O)ccc2c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
The InChIKey is XKNNNSYDTDLKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl4N2O5S2/c23-15-5-1-3-12(19(15)25)17-11-8-7-10(29)9-14(11)21(34(27,30)31)18(22(17)35(28,32)33)13-4-2-6-16(24)20(13)26/h1-9,29H,(H2,27,30,31)(H2,28,32,33).
What are the key properties of 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide?
2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide has a molecular weight of 592.31 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3-dichlorophenyl)-7-hydroxynaphthalene-1,3-disulfonamide is sourced from PubChem (CID 69073232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).