4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate

C18H19N4O6S- — CID 163874671

IUPAC4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate
SMILESCC(=O)C(/N=N/c1ccc(S(=O)(=O)[O-])cc1[NH+](C)[O-])C(=O)Nc1ccccc1C
InChIInChI=1S/C18H20N4O6S/c1-11-6-4-5-7-14(11)19-18(24)17(12(2)23)21-20-15-9-8-13(29(26,27)28)10-16(15)22(3)25/h4-10,17,22H,1-3H3,(H,19,24)(H,26,27,28)/p-1/b21-20+
InChIKeyPNVLKCVOJKJHKT-QZQOTICOSA-M
MW419.44 g/mol
LogP1.22
Rot. Bonds7

About 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate

4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate (PubChem CID 163874671) has the molecular formula C18H19N4O6S- and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate.

Molecular Properties

Compound Name4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate
PubChem CID163874671
Molecular FormulaC18H19N4O6S-
Molecular Weight419.44 g/mol
Exact Mass419.10
IUPAC Name4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate
SMILESCC(=O)C(/N=N/c1ccc(S(=O)(=O)[O-])cc1[NH+](C)[O-])C(=O)Nc1ccccc1C
InChIInChI=1S/C18H20N4O6S/c1-11-6-4-5-7-14(11)19-18(24)17(12(2)23)21-20-15-9-8-13(29(26,27)28)10-16(15)22(3)25/h4-10,17,22H,1-3H3,(H,19,24)(H,26,27,28)/p-1/b21-20+
InChIKeyPNVLKCVOJKJHKT-QZQOTICOSA-M
XLogP1.22
TPSA155.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99649677
barium(2+);5-chloro-4-methyl-2-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]benzenesulfonic acid;2-[(4-chloro-5-methyl-2-sulfonatophenyl)diazenyl]-N-(2-methylphenyl)-3-oxobutanimidate
CID 170841659
[1,1'-Biphenyl]-2,2'-disulfonic acid,5,5'-dimethyl-4,4'-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-,disodium salt
CID 156595455
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 124673872
(2R)-N-naphthalen-1-yl-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517780
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
strontium;4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid;2-[(2-nitro-4-sulfonatophenyl)diazenyl]-3-oxo-N-phenylbutanimidate
CID 170846363
2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide
CID 58120891
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2-methylphenyl)propanamide
CID 40616001
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate?
The IUPAC name of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate (CID 163874671) is 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate.
What is the SMILES notation for 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate?
The canonical SMILES for 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate is CC(=O)C(/N=N/c1ccc(S(=O)(=O)[O-])cc1[NH+](C)[O-])C(=O)Nc1ccccc1C.
What is the InChIKey of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate?
The InChIKey is PNVLKCVOJKJHKT-QZQOTICOSA-M. The full InChI is InChI=1S/C18H20N4O6S/c1-11-6-4-5-7-14(11)19-18(24)17(12(2)23)21-20-15-9-8-13(29(26,27)28)10-16(15)22(3)25/h4-10,17,22H,1-3H3,(H,19,24)(H,26,27,28)/p-1/b21-20+.
What are the key properties of 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate?
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate has a molecular weight of 419.44 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-[methyl(oxido)azaniumyl]benzenesulfonate is sourced from PubChem (CID 163874671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).