2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid

C16H18N4O4S — CID 58112450

IUPAC2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCNc1ccc(/N=N/c2ccc(C)cc2S(=O)(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C16H18N4O4S/c1-10-4-6-14(16(8-10)25(22,23)24)20-19-13-7-5-12(17-3)9-15(13)18-11(2)21/h4-9,17H,1-3H3,(H,18,21)(H,22,23,24)/b20-19+
InChIKeyDXGGEFZCRHUCJA-FMQUCBEESA-N
MW362.41 g/mol
LogP3.66
Rot. Bonds5

About 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid

2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid (PubChem CID 58112450) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
PubChem CID58112450
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
SMILESCNc1ccc(/N=N/c2ccc(C)cc2S(=O)(=O)O)c(NC(C)=O)c1
InChIInChI=1S/C16H18N4O4S/c1-10-4-6-14(16(8-10)25(22,23)24)20-19-13-7-5-12(17-3)9-15(13)18-11(2)21/h4-9,17H,1-3H3,(H,18,21)(H,22,23,24)/b20-19+
InChIKeyDXGGEFZCRHUCJA-FMQUCBEESA-N
XLogP3.66
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761
N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-(methylamino)phenyl]acetamide
CID 59779304
N-(5-methyl-2-phenyldiazenylphenyl)acetamide
CID 154602849
2-acetamido-5-[(2-hydroxy-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 135764710
3-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-5,7-dimethylnaphthalene-2-sulfonic acid
CID 20665071
N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane
CID 90949729
3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677974
7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 19734881
7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
CID 20665075
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656726
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid (CID 58112450) is 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid is CNc1ccc(/N=N/c2ccc(C)cc2S(=O)(=O)O)c(NC(C)=O)c1.
What is the InChIKey of 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid?
The InChIKey is DXGGEFZCRHUCJA-FMQUCBEESA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10-4-6-14(16(8-10)25(22,23)24)20-19-13-7-5-12(17-3)9-15(13)18-11(2)21/h4-9,17H,1-3H3,(H,18,21)(H,22,23,24)/b20-19+.
What are the key properties of 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid?
2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid has a molecular weight of 362.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 58112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).