tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate

C21H27FN2O7S2 — CID 87824570

IUPACtert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate
SMILESCOCOC(CCNS(=O)(=O)c1cc(C=O)sc1NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H27FN2O7S2/c1-21(2,3)31-20(26)24-19-18(11-16(12-25)32-19)33(27,28)23-10-9-17(30-13-29-4)14-5-7-15(22)8-6-14/h5-8,11-12,17,23H,9-10,13H2,1-4H3,(H,24,26)
InChIKeyGWDXTTQCMLZINY-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.08
Rot. Bonds11

About tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate

tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate (PubChem CID 87824570) has the molecular formula C21H27FN2O7S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate
PubChem CID87824570
Molecular FormulaC21H27FN2O7S2
Molecular Weight502.59 g/mol
Exact Mass502.12
IUPAC Nametert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate
SMILESCOCOC(CCNS(=O)(=O)c1cc(C=O)sc1NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H27FN2O7S2/c1-21(2,3)31-20(26)24-19-18(11-16(12-25)32-19)33(27,28)23-10-9-17(30-13-29-4)14-5-7-15(22)8-6-14/h5-8,11-12,17,23H,9-10,13H2,1-4H3,(H,24,26)
InChIKeyGWDXTTQCMLZINY-UHFFFAOYSA-N
XLogP4.08
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate (CID 87824570) is tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate is COCOC(CCNS(=O)(=O)c1cc(C=O)sc1NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate?
The InChIKey is GWDXTTQCMLZINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O7S2/c1-21(2,3)31-20(26)24-19-18(11-16(12-25)32-19)33(27,28)23-10-9-17(30-13-29-4)14-5-7-15(22)8-6-14/h5-8,11-12,17,23H,9-10,13H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate?
tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate has a molecular weight of 502.59 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(4-fluorophenyl)-3-(methoxymethoxy)propyl]sulfamoyl]-5-formylthiophen-2-yl]carbamate is sourced from PubChem (CID 87824570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).