ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate

C11H12N2O6S — CID 57361071

IUPACethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
SMILESCCOC(=O)N(C=S(=O)=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c1-2-19-11(14)12(8-20(17)18)7-9-3-5-10(6-4-9)13(15)16/h3-6,8H,2,7H2,1H3
InChIKeyGYCAZUXOPVRSRH-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.19
Rot. Bonds5

About ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate

ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate (PubChem CID 57361071) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
PubChem CID57361071
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Nameethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
SMILESCCOC(=O)N(C=S(=O)=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c1-2-19-11(14)12(8-20(17)18)7-9-3-5-10(6-4-9)13(15)16/h3-6,8H,2,7H2,1H3
InChIKeyGYCAZUXOPVRSRH-UHFFFAOYSA-N
XLogP1.19
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate?
The IUPAC name of ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate (CID 57361071) is ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate.
What is the SMILES notation for ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate?
The canonical SMILES for ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate is CCOC(=O)N(C=S(=O)=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate?
The InChIKey is GYCAZUXOPVRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-2-19-11(14)12(8-20(17)18)7-9-3-5-10(6-4-9)13(15)16/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate?
ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate has a molecular weight of 300.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate is sourced from PubChem (CID 57361071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).