3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol

C30H33NO5S — CID 157218637

IUPAC3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol
SMILESCc1cc(Cc2cc(Cc3cc(C)c(O)cc3C)cc(S(N)(=O)=O)c2)c(C)cc1O.Oc1ccccc1
InChIInChI=1S/C24H27NO4S.C6H6O/c1-14-7-23(26)16(3)5-20(14)10-18-9-19(13-22(12-18)30(25,28)29)11-21-6-17(4)24(27)8-15(21)2;7-6-4-2-1-3-5-6/h5-9,12-13,26-27H,10-11H2,1-4H3,(H2,25,28,29);1-5,7H
InChIKeyASSGSIZLZFYGBX-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.55
Rot. Bonds5

About 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol

3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol (PubChem CID 157218637) has the molecular formula C30H33NO5S and a molecular weight of 519.66 g/mol. Its IUPAC name is 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol.

Molecular Properties

Compound Name3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol
PubChem CID157218637
Molecular FormulaC30H33NO5S
Molecular Weight519.66 g/mol
Exact Mass519.21
IUPAC Name3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol
SMILESCc1cc(Cc2cc(Cc3cc(C)c(O)cc3C)cc(S(N)(=O)=O)c2)c(C)cc1O.Oc1ccccc1
InChIInChI=1S/C24H27NO4S.C6H6O/c1-14-7-23(26)16(3)5-20(14)10-18-9-19(13-22(12-18)30(25,28)29)11-21-6-17(4)24(27)8-15(21)2;7-6-4-2-1-3-5-6/h5-9,12-13,26-27H,10-11H2,1-4H3,(H2,25,28,29);1-5,7H
InChIKeyASSGSIZLZFYGBX-UHFFFAOYSA-N
XLogP5.55
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol?
The IUPAC name of 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol (CID 157218637) is 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol.
What is the SMILES notation for 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol?
The canonical SMILES for 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol is Cc1cc(Cc2cc(Cc3cc(C)c(O)cc3C)cc(S(N)(=O)=O)c2)c(C)cc1O.Oc1ccccc1.
What is the InChIKey of 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol?
The InChIKey is ASSGSIZLZFYGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S.C6H6O/c1-14-7-23(26)16(3)5-20(14)10-18-9-19(13-22(12-18)30(25,28)29)11-21-6-17(4)24(27)8-15(21)2;7-6-4-2-1-3-5-6/h5-9,12-13,26-27H,10-11H2,1-4H3,(H2,25,28,29);1-5,7H.
What are the key properties of 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol?
3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol has a molecular weight of 519.66 g/mol, XLogP of 5.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-hydroxy-2,5-dimethylphenyl)methyl]benzenesulfonamide;phenol is sourced from PubChem (CID 157218637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).