[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol

C28H33NO4S — CID 3805662

IUPAC[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
SMILESCCCCOc1ccc(S(=O)(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33NO4S/c1-2-3-22-33-26-14-16-27(17-15-26)34(31,32)29-20-18-25(19-21-29)28(30,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,25,30H,2-3,18-22H2,1H3
InChIKeyJJEUVIHPNKXBQQ-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.20
Rot. Bonds9

About [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol

[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol (PubChem CID 3805662) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
PubChem CID3805662
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
SMILESCCCCOc1ccc(S(=O)(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H33NO4S/c1-2-3-22-33-26-14-16-27(17-15-26)34(31,32)29-20-18-25(19-21-29)28(30,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,25,30H,2-3,18-22H2,1H3
InChIKeyJJEUVIHPNKXBQQ-UHFFFAOYSA-N
XLogP5.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine
CID 119959192
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
1-(4-propoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959067
[1-(benzenesulfonyl)piperidin-4-yl]-bis(4-fluorophenyl)methanol
CID 14407073
1-benzhydryl-4-(4-butoxyphenyl)sulfonylpiperazine
CID 46100935
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
1-(4-propoxyphenyl)sulfonylpyrrolidin-3-ol
CID 62917470
N-methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119978174
4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate
CID 160612370
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
N-(cyclopropylmethyl)-1-(4-pentoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987701

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol?
The IUPAC name of [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol (CID 3805662) is [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol?
The canonical SMILES for [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol is CCCCOc1ccc(S(=O)(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol?
The InChIKey is JJEUVIHPNKXBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-2-3-22-33-26-14-16-27(17-15-26)34(31,32)29-20-18-25(19-21-29)28(30,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,25,30H,2-3,18-22H2,1H3.
What are the key properties of [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol?
[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol has a molecular weight of 479.64 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol is sourced from PubChem (CID 3805662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).