benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate

C15H13FN2O5S — CID 89308431

IUPACbenzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(N=O)c1
InChIInChI=1S/C15H13FN2O5S/c1-18(15(19)23-10-11-5-3-2-4-6-11)24(21,22)12-7-8-13(16)14(9-12)17-20/h2-9H,10H2,1H3
InChIKeyAUMIISBGNNEQMY-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.18
Rot. Bonds5

About benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate

benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate (PubChem CID 89308431) has the molecular formula C15H13FN2O5S and a molecular weight of 352.34 g/mol. Its IUPAC name is benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate
PubChem CID89308431
Molecular FormulaC15H13FN2O5S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Namebenzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(N=O)c1
InChIInChI=1S/C15H13FN2O5S/c1-18(15(19)23-10-11-5-3-2-4-6-11)24(21,22)12-7-8-13(16)14(9-12)17-20/h2-9H,10H2,1H3
InChIKeyAUMIISBGNNEQMY-UHFFFAOYSA-N
XLogP3.18
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate?
The IUPAC name of benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate (CID 89308431) is benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate.
What is the SMILES notation for benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate?
The canonical SMILES for benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate is CN(C(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(N=O)c1.
What is the InChIKey of benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate?
The InChIKey is AUMIISBGNNEQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O5S/c1-18(15(19)23-10-11-5-3-2-4-6-11)24(21,22)12-7-8-13(16)14(9-12)17-20/h2-9H,10H2,1H3.
What are the key properties of benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate?
benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate has a molecular weight of 352.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-fluoro-3-nitrosophenyl)sulfonyl-N-methylcarbamate is sourced from PubChem (CID 89308431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).