tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate

C13H18N2O5S — CID 155654406

IUPACtert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-13(2,3)20-12(17)15(4)21(18,19)11-7-5-10(6-8-11)14-9-16/h5-9H,1-4H3,(H,14,16)/i4D3
InChIKeySOEAVFXULSXQLN-GKOSEXJESA-N
MW317.38 g/mol
LogP1.81
Rot. Bonds5

About tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate

tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate (PubChem CID 155654406) has the molecular formula C13H18N2O5S and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate
PubChem CID155654406
Molecular FormulaC13H18N2O5S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Nametert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-13(2,3)20-12(17)15(4)21(18,19)11-7-5-10(6-8-11)14-9-16/h5-9H,1-4H3,(H,14,16)/i4D3
InChIKeySOEAVFXULSXQLN-GKOSEXJESA-N
XLogP1.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate (CID 155654406) is tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(NC=O)cc1.
What is the InChIKey of tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate?
The InChIKey is SOEAVFXULSXQLN-GKOSEXJESA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(2,3)20-12(17)15(4)21(18,19)11-7-5-10(6-8-11)14-9-16/h5-9H,1-4H3,(H,14,16)/i4D3.
What are the key properties of tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate?
tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate has a molecular weight of 317.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formamidophenyl)sulfonyl-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 155654406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).