7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide

C26H26N2O7S2 — CID 69071225

IUPAC7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide
SMILESCOc1ccc(N(c2ccc(OC)cc2C)S(=O)(=O)c2cc(S(N)(=O)=O)cc3ccc(O)cc23)c(C)c1
InChIInChI=1S/C26H26N2O7S2/c1-16-11-20(34-3)7-9-24(16)28(25-10-8-21(35-4)12-17(25)2)37(32,33)26-15-22(36(27,30)31)13-18-5-6-19(29)14-23(18)26/h5-15,29H,1-4H3,(H2,27,30,31)
InChIKeyJCYIJNLANNHBQH-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.35
Rot. Bonds7

About 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide

7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide (PubChem CID 69071225) has the molecular formula C26H26N2O7S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide.

Molecular Properties

Compound Name7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide
PubChem CID69071225
Molecular FormulaC26H26N2O7S2
Molecular Weight542.64 g/mol
Exact Mass542.12
IUPAC Name7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide
SMILESCOc1ccc(N(c2ccc(OC)cc2C)S(=O)(=O)c2cc(S(N)(=O)=O)cc3ccc(O)cc23)c(C)c1
InChIInChI=1S/C26H26N2O7S2/c1-16-11-20(34-3)7-9-24(16)28(25-10-8-21(35-4)12-17(25)2)37(32,33)26-15-22(36(27,30)31)13-18-5-6-19(29)14-23(18)26/h5-15,29H,1-4H3,(H2,27,30,31)
InChIKeyJCYIJNLANNHBQH-UHFFFAOYSA-N
XLogP4.35
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide?
The IUPAC name of 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide (CID 69071225) is 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide.
What is the SMILES notation for 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide?
The canonical SMILES for 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide is COc1ccc(N(c2ccc(OC)cc2C)S(=O)(=O)c2cc(S(N)(=O)=O)cc3ccc(O)cc23)c(C)c1.
What is the InChIKey of 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide?
The InChIKey is JCYIJNLANNHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S2/c1-16-11-20(34-3)7-9-24(16)28(25-10-8-21(35-4)12-17(25)2)37(32,33)26-15-22(36(27,30)31)13-18-5-6-19(29)14-23(18)26/h5-15,29H,1-4H3,(H2,27,30,31).
What are the key properties of 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide?
7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide has a molecular weight of 542.64 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-N,1-N-bis(4-methoxy-2-methylphenyl)naphthalene-1,3-disulfonamide is sourced from PubChem (CID 69071225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).