tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate

C25H25ClFNO6S2 — CID 16680548

IUPACtert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccc(Cl)c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25ClFNO6S2/c1-24(2,3)34-23(29)28-22(18-11-10-12-19(26)17-18)25(27,35(30,31)20-13-6-4-7-14-20)36(32,33)21-15-8-5-9-16-21/h4-17,22H,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeyJSCZBLPSGUJMDO-QFIPXVFZSA-N
MW554.06 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate (PubChem CID 16680548) has the molecular formula C25H25ClFNO6S2 and a molecular weight of 554.06 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
PubChem CID16680548
Molecular FormulaC25H25ClFNO6S2
Molecular Weight554.06 g/mol
Exact Mass553.08
IUPAC Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccc(Cl)c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H25ClFNO6S2/c1-24(2,3)34-23(29)28-22(18-11-10-12-19(26)17-18)25(27,35(30,31)20-13-6-4-7-14-20)36(32,33)21-15-8-5-9-16-21/h4-17,22H,1-3H3,(H,28,29)/t22-/m0/s1
InChIKeyJSCZBLPSGUJMDO-QFIPXVFZSA-N
XLogP5.48
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 55.48
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)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate (CID 16680548) is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1cccc(Cl)c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
The InChIKey is JSCZBLPSGUJMDO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25ClFNO6S2/c1-24(2,3)34-23(29)28-22(18-11-10-12-19(26)17-18)25(27,35(30,31)20-13-6-4-7-14-20)36(32,33)21-15-8-5-9-16-21/h4-17,22H,1-3H3,(H,28,29)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate has a molecular weight of 554.06 g/mol, XLogP of 5.48, 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)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate is sourced from PubChem (CID 16680548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).