1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide

C23H22N2O6S2 — CID 992217

IUPAC1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C(C)=O)cc3)c2)cc1
InChIInChI=1S/C23H22N2O6S2/c1-15-4-13-22(32(28,29)24-20-9-5-18(6-10-20)16(2)26)14-23(15)33(30,31)25-21-11-7-19(8-12-21)17(3)27/h4-14,24-25H,1-3H3
InChIKeyHJRDUSCVJFJNTD-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.00
Rot. Bonds8

About 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide

1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide (PubChem CID 992217) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide
PubChem CID992217
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C(C)=O)cc3)c2)cc1
InChIInChI=1S/C23H22N2O6S2/c1-15-4-13-22(32(28,29)24-20-9-5-18(6-10-20)16(2)26)14-23(15)33(30,31)25-21-11-7-19(8-12-21)17(3)27/h4-14,24-25H,1-3H3
InChIKeyHJRDUSCVJFJNTD-UHFFFAOYSA-N
XLogP4.00
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide (CID 992217) is 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C(C)=O)cc3)c2)cc1.
What is the InChIKey of 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide?
The InChIKey is HJRDUSCVJFJNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-15-4-13-22(32(28,29)24-20-9-5-18(6-10-20)16(2)26)14-23(15)33(30,31)25-21-11-7-19(8-12-21)17(3)27/h4-14,24-25H,1-3H3.
What are the key properties of 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide?
1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide has a molecular weight of 486.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-acetylphenyl)-4-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 992217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).