N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide

C16H19NO5S2 — CID 73265462

IUPACN-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc(C)c1O
InChIInChI=1S/C16H19NO5S2/c1-11-8-13(9-12(2)16(11)18)10-17-24(21,22)15-6-4-14(5-7-15)23(3,19)20/h4-9,17-18H,10H2,1-3H3
InChIKeyIRIHWDQUMVTDRJ-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.89
Rot. Bonds5

About N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide

N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 73265462) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID73265462
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC NameN-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc(C)c1O
InChIInChI=1S/C16H19NO5S2/c1-11-8-13(9-12(2)16(11)18)10-17-24(21,22)15-6-4-14(5-7-15)23(3,19)20/h4-9,17-18H,10H2,1-3H3
InChIKeyIRIHWDQUMVTDRJ-UHFFFAOYSA-N
XLogP1.89
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
2,4-dichloro-5-methyl-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 25041194
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 18131225
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
4-acetyl-N-[(3,5-dichlorophenyl)methyl]benzenesulfonamide
CID 5013211
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
N-[(3-methoxyphenyl)methyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 55915793
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
CID 4157565
N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide (CID 73265462) is N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc(C)c1O.
What is the InChIKey of N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is IRIHWDQUMVTDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-11-8-13(9-12(2)16(11)18)10-17-24(21,22)15-6-4-14(5-7-15)23(3,19)20/h4-9,17-18H,10H2,1-3H3.
What are the key properties of N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 369.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 73265462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).