tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate

C23H30FNO6S2 — CID 102082030

IUPACtert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30FNO6S2/c1-21(2,3)19(25-20(26)31-22(4,5)6)23(24,32(27,28)17-13-9-7-10-14-17)33(29,30)18-15-11-8-12-16-18/h7-16,19H,1-6H3,(H,25,26)/t19-/m0/s1
InChIKeyKWFHBHUKSYRDJX-IBGZPJMESA-N
MW499.63 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 102082030) has the molecular formula C23H30FNO6S2 and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate
PubChem CID102082030
Molecular FormulaC23H30FNO6S2
Molecular Weight499.63 g/mol
Exact Mass499.15
IUPAC Nametert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30FNO6S2/c1-21(2,3)19(25-20(26)31-22(4,5)6)23(24,32(27,28)17-13-9-7-10-14-17)33(29,30)18-15-11-8-12-16-18/h7-16,19H,1-6H3,(H,25,26)/t19-/m0/s1
InChIKeyKWFHBHUKSYRDJX-IBGZPJMESA-N
XLogP4.50
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate (CID 102082030) is tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(C)(C)C)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is KWFHBHUKSYRDJX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30FNO6S2/c1-21(2,3)19(25-20(26)31-22(4,5)6)23(24,32(27,28)17-13-9-7-10-14-17)33(29,30)18-15-11-8-12-16-18/h7-16,19H,1-6H3,(H,25,26)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 499.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 102082030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).