4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C28H27NO5S2 — CID 71495544

IUPAC4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27NO5S2/c1-21-7-15-27(16-8-21)35(30,31)29(36(32,33)28-17-9-22(2)10-18-28)25-11-13-26(14-12-25)34-20-24-6-4-5-23(3)19-24/h4-19H,20H2,1-3H3
InChIKeyOOXCFZRITQBDFA-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.78
Rot. Bonds8

About 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide

4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 71495544) has the molecular formula C28H27NO5S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID71495544
Molecular FormulaC28H27NO5S2
Molecular Weight521.66 g/mol
Exact Mass521.13
IUPAC Name4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27NO5S2/c1-21-7-15-27(16-8-21)35(30,31)29(36(32,33)28-17-9-22(2)10-18-28)25-11-13-26(14-12-25)34-20-24-6-4-5-23(3)19-24/h4-19H,20H2,1-3H3
InChIKeyOOXCFZRITQBDFA-UHFFFAOYSA-N
XLogP5.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 71495544) is 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc(OCc3cccc(C)c3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is OOXCFZRITQBDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S2/c1-21-7-15-27(16-8-21)35(30,31)29(36(32,33)28-17-9-22(2)10-18-28)25-11-13-26(14-12-25)34-20-24-6-4-5-23(3)19-24/h4-19H,20H2,1-3H3.
What are the key properties of 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 521.66 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(3-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 71495544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).