benzyl N-(4-nitrophenyl)sulfonylcarbamate

C14H12N2O6S — CID 134875459

IUPACbenzyl N-(4-nitrophenyl)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(22-10-11-4-2-1-3-5-11)15-23(20,21)13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyVBJMREYIWOOQCN-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.21
Rot. Bonds5

About benzyl N-(4-nitrophenyl)sulfonylcarbamate

benzyl N-(4-nitrophenyl)sulfonylcarbamate (PubChem CID 134875459) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is benzyl N-(4-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namebenzyl N-(4-nitrophenyl)sulfonylcarbamate
PubChem CID134875459
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Namebenzyl N-(4-nitrophenyl)sulfonylcarbamate
SMILESO=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C14H12N2O6S/c17-14(22-10-11-4-2-1-3-5-11)15-23(20,21)13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17)
InChIKeyVBJMREYIWOOQCN-UHFFFAOYSA-N
XLogP2.21
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.21
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

3-nitrobenzyl N-(phenylsulfonyl)glycinate
CID 1310371
(4-Nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 25354318
N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
CID 808000
aniline, N'-benzyloxy-4-sulphamoyl-
CID 171384467
N-(Benzyloxy)-2-nitrobenzenesulfonamide
CID 9839578
Benzyl 4-nitrobenzene-1-sulfonate
CID 15112947
N-(Benzyloxy)-4-nitrobenzenesulfonamide
CID 60681451
(4-nitrophenyl)methyl N-(4-fluorosulfonylphenyl)carbamate
CID 308915
N-Carbobenzoxy-2-nitrobenzenesulfonamide
CID 10980593
benzyl N-(4-fluoro-3-nitrophenyl)sulfonyl-N-methylcarbamate
CID 69935000
benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate
CID 89308431
Benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 156637842

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-nitrophenyl)sulfonylcarbamate?
The IUPAC name of benzyl N-(4-nitrophenyl)sulfonylcarbamate (CID 134875459) is benzyl N-(4-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for benzyl N-(4-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for benzyl N-(4-nitrophenyl)sulfonylcarbamate is O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-nitrophenyl)sulfonylcarbamate?
The InChIKey is VBJMREYIWOOQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-14(22-10-11-4-2-1-3-5-11)15-23(20,21)13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17).
What are the key properties of benzyl N-(4-nitrophenyl)sulfonylcarbamate?
benzyl N-(4-nitrophenyl)sulfonylcarbamate has a molecular weight of 336.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 134875459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).