4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide

C26H26N2O6S3 — CID 143289897

IUPAC4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)c3cccc(NS(=O)(=O)C4=CCC(C)C=C4)c3)c2)cc1
InChIInChI=1S/C26H26N2O6S3/c1-19-9-13-23(14-10-19)36(31,32)27-21-5-3-7-25(17-21)35(29,30)26-8-4-6-22(18-26)28-37(33,34)24-15-11-20(2)12-16-24/h3-11,13-18,20,27-28H,12H2,1-2H3
InChIKeyGWQKVKCMZKUSGW-UHFFFAOYSA-N
MW558.70 g/mol
LogP4.85
Rot. Bonds8

About 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide

4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide (PubChem CID 143289897) has the molecular formula C26H26N2O6S3 and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide
PubChem CID143289897
Molecular FormulaC26H26N2O6S3
Molecular Weight558.70 g/mol
Exact Mass558.10
IUPAC Name4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)c3cccc(NS(=O)(=O)C4=CCC(C)C=C4)c3)c2)cc1
InChIInChI=1S/C26H26N2O6S3/c1-19-9-13-23(14-10-19)36(31,32)27-21-5-3-7-25(17-21)35(29,30)26-8-4-6-22(18-26)28-37(33,34)24-15-11-20(2)12-16-24/h3-11,13-18,20,27-28H,12H2,1-2H3
InChIKeyGWQKVKCMZKUSGW-UHFFFAOYSA-N
XLogP4.85
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide (CID 143289897) is 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)c3cccc(NS(=O)(=O)C4=CCC(C)C=C4)c3)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide?
The InChIKey is GWQKVKCMZKUSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S3/c1-19-9-13-23(14-10-19)36(31,32)27-21-5-3-7-25(17-21)35(29,30)26-8-4-6-22(18-26)28-37(33,34)24-15-11-20(2)12-16-24/h3-11,13-18,20,27-28H,12H2,1-2H3.
What are the key properties of 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide?
4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide has a molecular weight of 558.70 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 143289897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).