N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate

C14H23N3O7S — CID 110191135

IUPACN,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate
SMILESCCN(CC)CC.COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O7S.C6H15N/c1-16-8(11)9-18(14,15)17-7-4-2-6(3-5-7)10(12)13;1-4-7(5-2)6-3/h2-5H,1H3,(H,9,11);4-6H2,1-3H3
InChIKeyADAMCCMKUPEOIY-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.92
Rot. Bonds7

About N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate

N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate (PubChem CID 110191135) has the molecular formula C14H23N3O7S and a molecular weight of 377.42 g/mol. Its IUPAC name is N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate.

Molecular Properties

Compound NameN,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate
PubChem CID110191135
Molecular FormulaC14H23N3O7S
Molecular Weight377.42 g/mol
Exact Mass377.13
IUPAC NameN,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate
SMILESCCN(CC)CC.COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O7S.C6H15N/c1-16-8(11)9-18(14,15)17-7-4-2-6(3-5-7)10(12)13;1-4-7(5-2)6-3/h2-5H,1H3,(H,9,11);4-6H2,1-3H3
InChIKeyADAMCCMKUPEOIY-UHFFFAOYSA-N
XLogP1.92
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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nitrobenzene;(4-nitrophenyl) N-ethylsulfamate
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N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
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(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
CID 88663538
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CID 10809337

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate?
The IUPAC name of N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate (CID 110191135) is N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate.
What is the SMILES notation for N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate?
The canonical SMILES for N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate is CCN(CC)CC.COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate?
The InChIKey is ADAMCCMKUPEOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O7S.C6H15N/c1-16-8(11)9-18(14,15)17-7-4-2-6(3-5-7)10(12)13;1-4-7(5-2)6-3/h2-5H,1H3,(H,9,11);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate?
N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate has a molecular weight of 377.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate is sourced from PubChem (CID 110191135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).