[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate

C19H28N4O5S — CID 4830944

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate
SMILESCCC(C)N(C(=O)COC(=O)c1ccccc1/N=N/N(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O5S/c1-5-14(2)23(15-10-11-29(26,27)13-15)18(24)12-28-19(25)16-8-6-7-9-17(16)20-21-22(3)4/h6-9,14-15H,5,10-13H2,1-4H3/b21-20+
InChIKeyCAQKIAUPCAWNSQ-QZQOTICOSA-N
MW424.52 g/mol
LogP2.22
Rot. Bonds8

About [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate (PubChem CID 4830944) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate
PubChem CID4830944
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate
SMILESCCC(C)N(C(=O)COC(=O)c1ccccc1/N=N/N(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O5S/c1-5-14(2)23(15-10-11-29(26,27)13-15)18(24)12-28-19(25)16-8-6-7-9-17(16)20-21-22(3)4/h6-9,14-15H,5,10-13H2,1-4H3/b21-20+
InChIKeyCAQKIAUPCAWNSQ-QZQOTICOSA-N
XLogP2.22
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 16524556
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870777
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290819
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956527
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508302
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098

Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate (CID 4830944) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate is CCC(C)N(C(=O)COC(=O)c1ccccc1/N=N/N(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate?
The InChIKey is CAQKIAUPCAWNSQ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-5-14(2)23(15-10-11-29(26,27)13-15)18(24)12-28-19(25)16-8-6-7-9-17(16)20-21-22(3)4/h6-9,14-15H,5,10-13H2,1-4H3/b21-20+.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate has a molecular weight of 424.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(dimethylaminodiazenyl)benzoate is sourced from PubChem (CID 4830944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).