N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane

C19H26N4O7S2 — CID 90949729

IUPACN-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane
SMILESCNc1ccc(/N=N/c2ccccc2C)c(NC(C)=O)c1.CS(=O)(=O)CCOSOOO
InChIInChI=1S/C16H18N4O.C3H8O6S2/c1-11-6-4-5-7-14(11)19-20-15-9-8-13(17-3)10-16(15)18-12(2)21;1-11(5,6)3-2-7-10-9-8-4/h4-10,17H,1-3H3,(H,18,21);4H,2-3H2,1H3/b20-19+;
InChIKeyORAQAFLCVZNXQO-RZLHGTIFSA-N
MW486.57 g/mol
LogP4.44
Rot. Bonds10

About N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane

N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane (PubChem CID 90949729) has the molecular formula C19H26N4O7S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane.

Molecular Properties

Compound NameN-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane
PubChem CID90949729
Molecular FormulaC19H26N4O7S2
Molecular Weight486.57 g/mol
Exact Mass486.12
IUPAC NameN-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane
SMILESCNc1ccc(/N=N/c2ccccc2C)c(NC(C)=O)c1.CS(=O)(=O)CCOSOOO
InChIInChI=1S/C16H18N4O.C3H8O6S2/c1-11-6-4-5-7-14(11)19-20-15-9-8-13(17-3)10-16(15)18-12(2)21;1-11(5,6)3-2-7-10-9-8-4/h4-10,17H,1-3H3,(H,18,21);4H,2-3H2,1H3/b20-19+;
InChIKeyORAQAFLCVZNXQO-RZLHGTIFSA-N
XLogP4.44
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-(methylamino)phenyl]acetamide
CID 59779304
2-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-5-methylbenzenesulfonic acid
CID 58112450
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761
2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858618
disodium;4-acetamido-2-methyl-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59858344
4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
CID 20741797
N-(5-methyl-2-phenyldiazenylphenyl)acetamide
CID 154602849
N-[5-amino-2-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]acetamide
CID 59847237
disodium;4-acetamido-2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59794906
[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid
CID 59012394
N-[3-methyl-4-(2-methylsulfonylethyl)phenyl]acetamide
CID 70828816
N-[2-methoxy-5-(methylamino)phenyl]acetamide
CID 82649039

Frequently Asked Questions

What is the IUPAC name of N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane?
The IUPAC name of N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane (CID 90949729) is N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane.
What is the SMILES notation for N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane?
The canonical SMILES for N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane is CNc1ccc(/N=N/c2ccccc2C)c(NC(C)=O)c1.CS(=O)(=O)CCOSOOO.
What is the InChIKey of N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane?
The InChIKey is ORAQAFLCVZNXQO-RZLHGTIFSA-N. The full InChI is InChI=1S/C16H18N4O.C3H8O6S2/c1-11-6-4-5-7-14(11)19-20-15-9-8-13(17-3)10-16(15)18-12(2)21;1-11(5,6)3-2-7-10-9-8-4/h4-10,17H,1-3H3,(H,18,21);4H,2-3H2,1H3/b20-19+;.
What are the key properties of N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane?
N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane has a molecular weight of 486.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methylamino)-2-[(2-methylphenyl)diazenyl]phenyl]acetamide;1-methylsulfonyl-2-(trioxidanylsulfanyloxy)ethane is sourced from PubChem (CID 90949729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).