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

C30H28FNO6S2 — CID 169094617

IUPACbenzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
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)32-29(33)38-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)/t26-/m0/s1
InChIKeyPVQUJMKSDFCBLW-SANMLTNESA-N
MW581.69 g/mol
LogP5.49
Rot. Bonds11

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

benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate (PubChem CID 169094617) has the molecular formula C30H28FNO6S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
PubChem CID169094617
Molecular FormulaC30H28FNO6S2
Molecular Weight581.69 g/mol
Exact Mass581.13
IUPAC Namebenzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
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)32-29(33)38-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)/t26-/m0/s1
InChIKeyPVQUJMKSDFCBLW-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 benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate (CID 169094617) is benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
The InChIKey is PVQUJMKSDFCBLW-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)32-29(33)38-23-25-15-7-2-8-16-25/h1-20,26H,21-23H2,(H,32,33)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate 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 benzyl N-[(2S)-4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 169094617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).