N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide

C12H18N2O5S — CID 131984966

IUPACN-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])Oc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)8-6-9(13-20(5,17)18)11(19-4)10(7-8)14(15)16/h6-7,13H,1-5H3/i4D3
InChIKeyMUOWODBPFRQEDV-GKOSEXJESA-N
MW305.37 g/mol
LogP2.27
Rot. Bonds5

About N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide

N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide (PubChem CID 131984966) has the molecular formula C12H18N2O5S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
PubChem CID131984966
Molecular FormulaC12H18N2O5S
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC NameN-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide
SMILES[2H]C([2H])([2H])Oc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-12(2,3)8-6-9(13-20(5,17)18)11(19-4)10(7-8)14(15)16/h6-7,13H,1-5H3/i4D3
InChIKeyMUOWODBPFRQEDV-GKOSEXJESA-N
XLogP2.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

CID 259649
CID 259649
CID 4177235
CID 4177235
CID 4178447
CID 4178447
CID 5168593
CID 5168593
CID 6470554
CID 6470554
CID 4252602
CID 4252602
CID 80194
CID 80194
CID 22506980
CID 22506980
CID 58977192
CID 58977192
CID 87313890
CID 87313890
CID 89090723
CID 89090723
CID 89671436
CID 89671436

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
The IUPAC name of N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide (CID 131984966) is N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide is [2H]C([2H])([2H])Oc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
The InChIKey is MUOWODBPFRQEDV-GKOSEXJESA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2,3)8-6-9(13-20(5,17)18)11(19-4)10(7-8)14(15)16/h6-7,13H,1-5H3/i4D3.
What are the key properties of N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide?
N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide has a molecular weight of 305.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-nitro-2-(trideuteriomethoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 131984966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).