butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate

C11H14N2O6S — CID 20976288

IUPACbutan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
SMILESCCC(C)OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-3-8(2)19-11(14)12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-8H,3H2,1-2H3,(H,12,14)
InChIKeyRRPQTQJCGICROQ-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.81
Rot. Bonds5

About butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate

butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate (PubChem CID 20976288) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namebutan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
PubChem CID20976288
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Namebutan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
SMILESCCC(C)OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-3-8(2)19-11(14)12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-8H,3H2,1-2H3,(H,12,14)
InChIKeyRRPQTQJCGICROQ-UHFFFAOYSA-N
XLogP1.81
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.81
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

hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484755
2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484747
butan-2-yl 4-nitrobenzoate
CID 591695
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
CID 23049624
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate
CID 130408658
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate?
The IUPAC name of butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate (CID 20976288) is butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate is CCC(C)OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate?
The InChIKey is RRPQTQJCGICROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-3-8(2)19-11(14)12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-8H,3H2,1-2H3,(H,12,14).
What are the key properties of butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate?
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate has a molecular weight of 302.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 20976288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).