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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester
CID 9997832
tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444727
tert-butyl N-[(Z,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444728
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
CID 11152767
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
CID 16680548
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
N-[alpha-(Phenylsulfonyl)-4-(trifluoromethyl)benzyl]carbamic acid tert-butyl ester
CID 45103093
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
CID 102082022
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 102082026
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate
CID 102082030
tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
CID 134959363

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).