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

C29H28FNO6S2 — CID 102082022

IUPACtert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc2ccccc2c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28FNO6S2/c1-28(2,3)37-27(32)31-26(23-19-18-21-12-10-11-13-22(21)20-23)29(30,38(33,34)24-14-6-4-7-15-24)39(35,36)25-16-8-5-9-17-25/h4-20,26H,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyIUOHEKONZLEHBX-SANMLTNESA-N
MW569.68 g/mol
LogP5.98
Rot. Bonds7

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

tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate (PubChem CID 102082022) has the molecular formula C29H28FNO6S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
PubChem CID102082022
Molecular FormulaC29H28FNO6S2
Molecular Weight569.68 g/mol
Exact Mass569.13
IUPAC Nametert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc2ccccc2c1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28FNO6S2/c1-28(2,3)37-27(32)31-26(23-19-18-21-12-10-11-13-22(21)20-23)29(30,38(33,34)24-14-6-4-7-15-24)39(35,36)25-16-8-5-9-17-25/h4-20,26H,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyIUOHEKONZLEHBX-SANMLTNESA-N
XLogP5.98
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene
CID 135055879
(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid
CID 118257934
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456557
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate (CID 102082022) is tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc2ccccc2c1)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-naphthalen-2-ylethyl]carbamate?
The InChIKey is IUOHEKONZLEHBX-SANMLTNESA-N. The full InChI is InChI=1S/C29H28FNO6S2/c1-28(2,3)37-27(32)31-26(23-19-18-21-12-10-11-13-22(21)20-23)29(30,38(33,34)24-14-6-4-7-15-24)39(35,36)25-16-8-5-9-17-25/h4-20,26H,1-3H3,(H,31,32)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate?
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate has a molecular weight of 569.68 g/mol, XLogP of 5.98, 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-naphthalen-2-ylethyl]carbamate is sourced from PubChem (CID 102082022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).