tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate

C25H26FNO6S2 — CID 25030231

IUPACtert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26FNO6S2/c1-24(2,3)33-23(28)27-22(19-13-7-4-8-14-19)25(26,34(29,30)20-15-9-5-10-16-20)35(31,32)21-17-11-6-12-18-21/h4-18,22H,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyFLJSAZFACSWIEX-QFIPXVFZSA-N
MW519.62 g/mol
LogP4.82
Rot. Bonds7

About tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate (PubChem CID 25030231) has the molecular formula C25H26FNO6S2 and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate
PubChem CID25030231
Molecular FormulaC25H26FNO6S2
Molecular Weight519.62 g/mol
Exact Mass519.12
IUPAC Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26FNO6S2/c1-24(2,3)33-23(28)27-22(19-13-7-4-8-14-19)25(26,34(29,30)20-15-9-5-10-16-20)35(31,32)21-17-11-6-12-18-21/h4-18,22H,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyFLJSAZFACSWIEX-QFIPXVFZSA-N
XLogP4.82
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate (CID 25030231) is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate?
The InChIKey is FLJSAZFACSWIEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FNO6S2/c1-24(2,3)33-23(28)27-22(19-13-7-4-8-14-19)25(26,34(29,30)20-15-9-5-10-16-20)35(31,32)21-17-11-6-12-18-21/h4-18,22H,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate has a molecular weight of 519.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate is sourced from PubChem (CID 25030231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).