(3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol

C27H32FNO3S — CID 122585420

IUPAC(3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol
SMILESCCCC[C@H](C(O)C(F)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H32FNO3S/c1-2-3-19-25(26(30)27(28)33(31,32)24-17-11-6-12-18-24)29(20-22-13-7-4-8-14-22)21-23-15-9-5-10-16-23/h4-18,25-27,30H,2-3,19-21H2,1H3/t25-,26?,27?/m1/s1
InChIKeyJIWBBJGBHVQUNA-FKDZAPPDSA-N
MW469.62 g/mol
LogP5.38
Rot. Bonds12

About (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol

(3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol (PubChem CID 122585420) has the molecular formula C27H32FNO3S and a molecular weight of 469.62 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol
PubChem CID122585420
Molecular FormulaC27H32FNO3S
Molecular Weight469.62 g/mol
Exact Mass469.21
IUPAC Name(3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol
SMILESCCCC[C@H](C(O)C(F)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H32FNO3S/c1-2-3-19-25(26(30)27(28)33(31,32)24-17-11-6-12-18-24)29(20-22-13-7-4-8-14-22)21-23-15-9-5-10-16-23/h4-18,25-27,30H,2-3,19-21H2,1H3/t25-,26?,27?/m1/s1
InChIKeyJIWBBJGBHVQUNA-FKDZAPPDSA-N
XLogP5.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
The IUPAC name of (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol (CID 122585420) is (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol is CCCC[C@H](C(O)C(F)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
The InChIKey is JIWBBJGBHVQUNA-FKDZAPPDSA-N. The full InChI is InChI=1S/C27H32FNO3S/c1-2-3-19-25(26(30)27(28)33(31,32)24-17-11-6-12-18-24)29(20-22-13-7-4-8-14-22)21-23-15-9-5-10-16-23/h4-18,25-27,30H,2-3,19-21H2,1H3/t25-,26?,27?/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
(3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol has a molecular weight of 469.62 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol is sourced from PubChem (CID 122585420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).