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

C27H32FNO3S — CID 175493425

IUPAC1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol
SMILESCCCCC(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
InChIKeyJIWBBJGBHVQUNA-UHFFFAOYSA-N
MW469.62 g/mol
LogP5.38
Rot. Bonds12

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

1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol (PubChem CID 175493425) has the molecular formula C27H32FNO3S and a molecular weight of 469.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol
PubChem CID175493425
Molecular FormulaC27H32FNO3S
Molecular Weight469.62 g/mol
Exact Mass469.21
IUPAC Name1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol
SMILESCCCCC(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
InChIKeyJIWBBJGBHVQUNA-UHFFFAOYSA-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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Related Compounds

1-(Dibenzylamino)-3-phenylsulfanylpropan-2-ol
CID 70690596
1-(Dibenzylamino)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70690597
1-(Dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 70692747
1-(Dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol
CID 70692748
1-(Dibenzylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 70696827
(2S,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol
CID 24828232
(2R,3S)-1-(benzenesulfonyl)-3-(dibenzylamino)-1,1-difluoro-4-phenylbutan-2-ol
CID 24828362
4-[4-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol
CID 23346245
4-[4-(benzenesulfinyl)-3,6-dihydro-2H-pyridin-1-yl]-4-(4-fluorophenyl)butan-1-ol
CID 23346249
2-[3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-(dimethylamino)ethanol
CID 58378859
4-(3,5-difluorophenyl)-1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 59599312
(2S)-2-[4-(benzenesulfonyl)-4-fluoropiperidin-1-yl]-2-(2,4-difluorophenyl)ethanol
CID 69548828

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol (CID 175493425) is 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol is CCCCC(C(O)C(F)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
The InChIKey is JIWBBJGBHVQUNA-UHFFFAOYSA-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.
What are the key properties of 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol?
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 1-(benzenesulfonyl)-3-(dibenzylamino)-1-fluoroheptan-2-ol is sourced from PubChem (CID 175493425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).