tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate

C22H28FNO4S — CID 158806996

IUPACtert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1F
InChIInChI=1S/C22H28FNO4S/c1-21(2,3)16-8-10-17(11-9-16)29(26,27)14-15-7-12-19(18(23)13-15)24-20(25)28-22(4,5)6/h7-13H,14H2,1-6H3,(H,24,25)
InChIKeyLSIAXGFDUPQPHA-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate

tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate (PubChem CID 158806996) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate
PubChem CID158806996
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Nametert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1F
InChIInChI=1S/C22H28FNO4S/c1-21(2,3)16-8-10-17(11-9-16)29(26,27)14-15-7-12-19(18(23)13-15)24-20(25)28-22(4,5)6/h7-13H,14H2,1-6H3,(H,24,25)
InChIKeyLSIAXGFDUPQPHA-UHFFFAOYSA-N
XLogP5.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate (CID 158806996) is tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1F.
What is the InChIKey of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate?
The InChIKey is LSIAXGFDUPQPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-21(2,3)16-8-10-17(11-9-16)29(26,27)14-15-7-12-19(18(23)13-15)24-20(25)28-22(4,5)6/h7-13H,14H2,1-6H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate?
tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate has a molecular weight of 421.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 158806996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).