tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate

C14H20FNO4S — CID 58818198

IUPACtert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S/c1-14(2,3)20-13(17)16-9-4-10-21(18,19)12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyPQEIEODNDXWKEN-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate

tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate (PubChem CID 58818198) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate
PubChem CID58818198
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Nametert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S/c1-14(2,3)20-13(17)16-9-4-10-21(18,19)12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyPQEIEODNDXWKEN-UHFFFAOYSA-N
XLogP2.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate (CID 58818198) is tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate is CC(C)(C)OC(=O)NCCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate?
The InChIKey is PQEIEODNDXWKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-14(2,3)20-13(17)16-9-4-10-21(18,19)12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate?
tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate has a molecular weight of 317.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluorophenyl)sulfonylpropyl]carbamate is sourced from PubChem (CID 58818198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).