(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol

C30H29F2NO3S — CID 24828232

IUPAC(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29F2NO3S/c31-30(32,37(35,36)27-19-11-4-12-20-27)29(34)28(21-24-13-5-1-6-14-24)33(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-29,34H,21-23H2/t28-,29-/m0/s1
InChIKeyHTTUFJBJADYTOX-VMPREFPWSA-N
MW521.63 g/mol
LogP5.73
Rot. Bonds11

About (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol

(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol (PubChem CID 24828232) has the molecular formula C30H29F2NO3S and a molecular weight of 521.63 g/mol. Its IUPAC name is (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol
PubChem CID24828232
Molecular FormulaC30H29F2NO3S
Molecular Weight521.63 g/mol
Exact Mass521.18
IUPAC Name(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29F2NO3S/c31-30(32,37(35,36)27-19-11-4-12-20-27)29(34)28(21-24-13-5-1-6-14-24)33(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-29,34H,21-23H2/t28-,29-/m0/s1
InChIKeyHTTUFJBJADYTOX-VMPREFPWSA-N
XLogP5.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol?
The IUPAC name of (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol (CID 24828232) is (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol.
What is the SMILES notation for (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol?
The canonical SMILES for (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol is O=S(=O)(c1ccccc1)C(F)(F)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol?
The InChIKey is HTTUFJBJADYTOX-VMPREFPWSA-N. The full InChI is InChI=1S/C30H29F2NO3S/c31-30(32,37(35,36)27-19-11-4-12-20-27)29(34)28(21-24-13-5-1-6-14-24)33(22-25-15-7-2-8-16-25)23-26-17-9-3-10-18-26/h1-20,28-29,34H,21-23H2/t28-,29-/m0/s1.
What are the key properties of (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol?
(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol has a molecular weight of 521.63 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol is sourced from PubChem (CID 24828232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).