[1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol

C36H39NO4S — CID 118322599

IUPAC[1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol
SMILESO=S(=O)(CC1(c2ccc(CCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cc2)COC1)c1ccccc1
InChIInChI=1S/C36H39NO4S/c38-36(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-21-24-37(25-22-33)23-20-29-16-18-30(19-17-29)35(26-41-27-35)28-42(39,40)34-14-8-3-9-15-34/h1-19,33,38H,20-28H2
InChIKeyFRVCQACWOBPNPF-UHFFFAOYSA-N
MW581.78 g/mol
LogP5.62
Rot. Bonds10

About [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol

[1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol (PubChem CID 118322599) has the molecular formula C36H39NO4S and a molecular weight of 581.78 g/mol. Its IUPAC name is [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol
PubChem CID118322599
Molecular FormulaC36H39NO4S
Molecular Weight581.78 g/mol
Exact Mass581.26
IUPAC Name[1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol
SMILESO=S(=O)(CC1(c2ccc(CCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cc2)COC1)c1ccccc1
InChIInChI=1S/C36H39NO4S/c38-36(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-21-24-37(25-22-33)23-20-29-16-18-30(19-17-29)35(26-41-27-35)28-42(39,40)34-14-8-3-9-15-34/h1-19,33,38H,20-28H2
InChIKeyFRVCQACWOBPNPF-UHFFFAOYSA-N
XLogP5.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-4-(2-chloroethyl)benzene;[1-[2-(4-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol;diphenyl(piperidin-4-yl)methanol
CID 157311836
1-benzothiophen-2-yl-phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol
CID 18930373
[1-[2-(2-tert-butylphenyl)ethyl]piperidin-4-yl]-diphenylmethanol
CID 118322614
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
4-[hydroxy(diphenyl)methyl]piperidine-1-sulfonyl fluoride
CID 130224151
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
[1-(2-methylpropyl)piperidin-4-yl]-diphenylmethanol
CID 174760592
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-bis[4-(trifluoromethoxy)phenyl]methanol
CID 11837570
5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazolidin-2-one
CID 19836727
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 139814217
N-fluoro-4-[hydroxy(diphenyl)methyl]piperidine-1-sulfonamide
CID 175063377

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol?
The IUPAC name of [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol (CID 118322599) is [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol is O=S(=O)(CC1(c2ccc(CCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)cc2)COC1)c1ccccc1.
What is the InChIKey of [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol?
The InChIKey is FRVCQACWOBPNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4S/c38-36(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-21-24-37(25-22-33)23-20-29-16-18-30(19-17-29)35(26-41-27-35)28-42(39,40)34-14-8-3-9-15-34/h1-19,33,38H,20-28H2.
What are the key properties of [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol?
[1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol has a molecular weight of 581.78 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[3-(benzenesulfonylmethyl)oxetan-3-yl]phenyl]ethyl]piperidin-4-yl]-diphenylmethanol is sourced from PubChem (CID 118322599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).