[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate

C30H28FNO6S2 — CID 175456547

IUPAC[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@@H](Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28FNO6S2/c31-30(39(34,35)27-17-9-3-10-18-27,40(36,37)28-19-11-4-12-20-28)22-26(21-24-13-5-1-6-14-24)38-29(33)32-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)/t26-/m0/s1
InChIKeyZKGWOHQKHSSXFM-SANMLTNESA-N
MW581.69 g/mol
LogP5.49
Rot. Bonds11

About [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate

[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate (PubChem CID 175456547) has the molecular formula C30H28FNO6S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate
PubChem CID175456547
Molecular FormulaC30H28FNO6S2
Molecular Weight581.69 g/mol
Exact Mass581.13
IUPAC Name[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@@H](Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28FNO6S2/c31-30(39(34,35)27-17-9-3-10-18-27,40(36,37)28-19-11-4-12-20-28)22-26(21-24-13-5-1-6-14-24)38-29(33)32-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)/t26-/m0/s1
InChIKeyZKGWOHQKHSSXFM-SANMLTNESA-N
XLogP5.49
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate (CID 175456547) is [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@@H](Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate?
The InChIKey is ZKGWOHQKHSSXFM-SANMLTNESA-N. The full InChI is InChI=1S/C30H28FNO6S2/c31-30(39(34,35)27-17-9-3-10-18-27,40(36,37)28-19-11-4-12-20-28)22-26(21-24-13-5-1-6-14-24)38-29(33)32-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)/t26-/m0/s1.
What are the key properties of [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate?
[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate has a molecular weight of 581.69 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 175456547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).