2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide

C28H30N2O4S2 — CID 69075557

IUPAC2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide
SMILESCc1cc(C)c(-c2c(S(N)(=O)=O)c(-c3c(C)cc(C)cc3C)c3ccccc3c2S(N)(=O)=O)c(C)c1
InChIInChI=1S/C28H30N2O4S2/c1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)27(35(29,31)32)26(28(25)36(30,33)34)24-19(5)13-16(2)14-20(24)6/h7-14H,1-6H3,(H2,29,31,32)(H2,30,33,34)
InChIKeyVWBVCZSVNNHXCI-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.32
Rot. Bonds4

About 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide

2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide (PubChem CID 69075557) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide.

Molecular Properties

Compound Name2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide
PubChem CID69075557
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Name2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide
SMILESCc1cc(C)c(-c2c(S(N)(=O)=O)c(-c3c(C)cc(C)cc3C)c3ccccc3c2S(N)(=O)=O)c(C)c1
InChIInChI=1S/C28H30N2O4S2/c1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)27(35(29,31)32)26(28(25)36(30,33)34)24-19(5)13-16(2)14-20(24)6/h7-14H,1-6H3,(H2,29,31,32)(H2,30,33,34)
InChIKeyVWBVCZSVNNHXCI-UHFFFAOYSA-N
XLogP5.32
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide?
The IUPAC name of 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide (CID 69075557) is 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide.
What is the SMILES notation for 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide?
The canonical SMILES for 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide is Cc1cc(C)c(-c2c(S(N)(=O)=O)c(-c3c(C)cc(C)cc3C)c3ccccc3c2S(N)(=O)=O)c(C)c1.
What is the InChIKey of 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide?
The InChIKey is VWBVCZSVNNHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)27(35(29,31)32)26(28(25)36(30,33)34)24-19(5)13-16(2)14-20(24)6/h7-14H,1-6H3,(H2,29,31,32)(H2,30,33,34).
What are the key properties of 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide?
2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide has a molecular weight of 522.69 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,4,6-trimethylphenyl)naphthalene-1,3-disulfonamide is sourced from PubChem (CID 69075557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).