5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol

C18H23N3O3S — CID 136639652

IUPAC5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol
SMILESCc1cc(/N=N/c2cc(S(=O)(=O)C(C)C)c(C)cc2C)c(N)cc1O
InChIInChI=1S/C18H23N3O3S/c1-10(2)25(23,24)18-9-15(11(3)6-13(18)5)20-21-16-7-12(4)17(22)8-14(16)19/h6-10,22H,19H2,1-5H3/b21-20+
InChIKeyLDUMLKVWXGUEOX-QZQOTICOSA-N
MW361.47 g/mol
LogP4.50
Rot. Bonds4

About 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol

5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol (PubChem CID 136639652) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol.

Molecular Properties

Compound Name5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol
PubChem CID136639652
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol
SMILESCc1cc(/N=N/c2cc(S(=O)(=O)C(C)C)c(C)cc2C)c(N)cc1O
InChIInChI=1S/C18H23N3O3S/c1-10(2)25(23,24)18-9-15(11(3)6-13(18)5)20-21-16-7-12(4)17(22)8-14(16)19/h6-10,22H,19H2,1-5H3/b21-20+
InChIKeyLDUMLKVWXGUEOX-QZQOTICOSA-N
XLogP4.50
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-4,5-dimethylaniline
CID 90364344
5-amino-4-[(4-chlorophenyl)diazenyl]-2-methylphenol
CID 135689336
3-amino-4-[(2,4,5-trimethylphenyl)diazenyl]phenol
CID 159796589
5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 154320120
2-amino-5-methylbenzene-1,4-diol
CID 14549398
5-amino-4-fluoro-2-methylphenol
CID 10154098
2,4,5-trimethylbenzenesulfonamide
CID 961422
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
2-propan-2-ylsulfonylphenol
CID 587650
1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
CID 117031955
4-(ethenyldiazenyl)-2,5-dimethylphenol
CID 167260636
CID 170844942
CID 170844942

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol?
The IUPAC name of 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol (CID 136639652) is 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol.
What is the SMILES notation for 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol?
The canonical SMILES for 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol is Cc1cc(/N=N/c2cc(S(=O)(=O)C(C)C)c(C)cc2C)c(N)cc1O.
What is the InChIKey of 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol?
The InChIKey is LDUMLKVWXGUEOX-QZQOTICOSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-10(2)25(23,24)18-9-15(11(3)6-13(18)5)20-21-16-7-12(4)17(22)8-14(16)19/h6-10,22H,19H2,1-5H3/b21-20+.
What are the key properties of 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol?
5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol has a molecular weight of 361.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(2,4-dimethyl-5-propan-2-ylsulfonylphenyl)diazenyl]-2-methylphenol is sourced from PubChem (CID 136639652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).