[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate

C12H15N3O9S — CID 125498880

IUPAC[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
SMILESCN(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C12H15N3O9S/c1-12(2,3)23-11(16)13(4)24-25(21,22)10-6-5-8(14(17)18)7-9(10)15(19)20/h5-7H,1-4H3
InChIKeyIFNPKEMKBXHNNR-UHFFFAOYSA-N
MW377.33 g/mol
LogP1.99
Rot. Bonds5

About [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate

[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate (PubChem CID 125498880) has the molecular formula C12H15N3O9S and a molecular weight of 377.33 g/mol. Its IUPAC name is [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
PubChem CID125498880
Molecular FormulaC12H15N3O9S
Molecular Weight377.33 g/mol
Exact Mass377.05
IUPAC Name[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
SMILESCN(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C12H15N3O9S/c1-12(2,3)23-11(16)13(4)24-25(21,22)10-6-5-8(14(17)18)7-9(10)15(19)20/h5-7H,1-4H3
InChIKeyIFNPKEMKBXHNNR-UHFFFAOYSA-N
XLogP1.99
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

iodo 2,4-dinitrobenzenesulfonate
CID 141193318
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate
CID 54374020

Frequently Asked Questions

What is the IUPAC name of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate?
The IUPAC name of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate (CID 125498880) is [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate?
The canonical SMILES for [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate is CN(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate?
The InChIKey is IFNPKEMKBXHNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O9S/c1-12(2,3)23-11(16)13(4)24-25(21,22)10-6-5-8(14(17)18)7-9(10)15(19)20/h5-7H,1-4H3.
What are the key properties of [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate?
[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate has a molecular weight of 377.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 125498880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).