(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate

C11H16N2O6S — CID 156808933

IUPAC(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate
SMILESCOCC(C)(C)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O6S/c1-11(2,8-18-3)12-20(16,17)19-10-6-4-9(5-7-10)13(14)15/h4-7,12H,8H2,1-3H3
InChIKeySOAHHQSPFJWCLF-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.23
Rot. Bonds7

About (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate

(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate (PubChem CID 156808933) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate
PubChem CID156808933
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate
SMILESCOCC(C)(C)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O6S/c1-11(2,8-18-3)12-20(16,17)19-10-6-4-9(5-7-10)13(14)15/h4-7,12H,8H2,1-3H3
InChIKeySOAHHQSPFJWCLF-UHFFFAOYSA-N
XLogP1.23
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-methoxy-2-methylpropan-2-yl)-4-nitroaniline
CID 115899030
N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate
CID 110191135
N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide
CID 21178376
(4-nitrophenyl) N-(2-chloroethyl)sulfamate
CID 15330060
1-methoxy-2-methyl-N-[2-(4-nitrophenyl)ethyl]propan-2-amine
CID 115627630
nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
CID 91268320
(4-nitrophenyl) N-(3-methylbut-2-enoyl)sulfamate
CID 102596203
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
CID 115606610
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
(4-nitrophenyl) N-(4-bromophenyl)sulfamate
CID 10809337

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate?
The IUPAC name of (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate (CID 156808933) is (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate.
What is the SMILES notation for (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate?
The canonical SMILES for (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate is COCC(C)(C)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate?
The InChIKey is SOAHHQSPFJWCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-11(2,8-18-3)12-20(16,17)19-10-6-4-9(5-7-10)13(14)15/h4-7,12H,8H2,1-3H3.
What are the key properties of (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate?
(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate has a molecular weight of 304.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate is sourced from PubChem (CID 156808933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).