tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate

C15H19ClFNO4S — CID 170972341

IUPACtert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-9-11(8-17)10-23(20,21)13-6-4-5-12(16)7-13/h4-8H,9-10H2,1-3H3,(H,18,19)/b11-8+
InChIKeyAODCJIZBURWGTG-DHZHZOJOSA-N
MW363.84 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 170972341) has the molecular formula C15H19ClFNO4S and a molecular weight of 363.84 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID170972341
Molecular FormulaC15H19ClFNO4S
Molecular Weight363.84 g/mol
Exact Mass363.07
IUPAC Nametert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-9-11(8-17)10-23(20,21)13-6-4-5-12(16)7-13/h4-8H,9-10H2,1-3H3,(H,18,19)/b11-8+
InChIKeyAODCJIZBURWGTG-DHZHZOJOSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate (CID 170972341) is tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)CS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is AODCJIZBURWGTG-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H19ClFNO4S/c1-15(2,3)22-14(19)18-9-11(8-17)10-23(20,21)13-6-4-5-12(16)7-13/h4-8H,9-10H2,1-3H3,(H,18,19)/b11-8+.
What are the key properties of tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 363.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(3-chlorophenyl)sulfonylmethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 170972341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).