[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone

C34H42N2O6S — CID 70344081

IUPAC[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone
SMILESCCCCOc1ccc(CN2CCC(N3CCC(C(=O)c4ccc(S(=O)(=O)c5ccc(O)c(O)c5)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H42N2O6S/c1-2-3-22-42-29-8-4-25(5-9-29)24-35-18-16-28(17-19-35)36-20-14-27(15-21-36)34(39)26-6-10-30(11-7-26)43(40,41)31-12-13-32(37)33(38)23-31/h4-13,23,27-28,37-38H,2-3,14-22,24H2,1H3
InChIKeyWOGTZUKJJRHWBA-UHFFFAOYSA-N
MW606.79 g/mol
LogP5.67
Rot. Bonds11

About [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone

[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone (PubChem CID 70344081) has the molecular formula C34H42N2O6S and a molecular weight of 606.79 g/mol. Its IUPAC name is [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone
PubChem CID70344081
Molecular FormulaC34H42N2O6S
Molecular Weight606.79 g/mol
Exact Mass606.28
IUPAC Name[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone
SMILESCCCCOc1ccc(CN2CCC(N3CCC(C(=O)c4ccc(S(=O)(=O)c5ccc(O)c(O)c5)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H42N2O6S/c1-2-3-22-42-29-8-4-25(5-9-29)24-35-18-16-28(17-19-35)36-20-14-27(15-21-36)34(39)26-6-10-30(11-7-26)43(40,41)31-12-13-32(37)33(38)23-31/h4-13,23,27-28,37-38H,2-3,14-22,24H2,1H3
InChIKeyWOGTZUKJJRHWBA-UHFFFAOYSA-N
XLogP5.67
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone?
The IUPAC name of [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone (CID 70344081) is [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone.
What is the SMILES notation for [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone?
The canonical SMILES for [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone is CCCCOc1ccc(CN2CCC(N3CCC(C(=O)c4ccc(S(=O)(=O)c5ccc(O)c(O)c5)cc4)CC3)CC2)cc1.
What is the InChIKey of [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone?
The InChIKey is WOGTZUKJJRHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6S/c1-2-3-22-42-29-8-4-25(5-9-29)24-35-18-16-28(17-19-35)36-20-14-27(15-21-36)34(39)26-6-10-30(11-7-26)43(40,41)31-12-13-32(37)33(38)23-31/h4-13,23,27-28,37-38H,2-3,14-22,24H2,1H3.
What are the key properties of [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone?
[1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone has a molecular weight of 606.79 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(4-butoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methanone is sourced from PubChem (CID 70344081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).