5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide

C37H41N3O8S2 — CID 58626273

IUPAC5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc(O)c1O
InChIInChI=1S/C37H41N3O8S2/c41-34-24-30(49(45,46)39-17-13-28(14-18-39)21-26-7-3-1-4-8-26)11-12-33(34)38-37(44)32-23-31(25-35(42)36(32)43)50(47,48)40-19-15-29(16-20-40)22-27-9-5-2-6-10-27/h1-12,23-25,28-29,41-43H,13-22H2,(H,38,44)
InChIKeyBJVMADNCTMJOBD-UHFFFAOYSA-N
MW719.88 g/mol
LogP5.34
Rot. Bonds10

About 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide

5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide (PubChem CID 58626273) has the molecular formula C37H41N3O8S2 and a molecular weight of 719.88 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide
PubChem CID58626273
Molecular FormulaC37H41N3O8S2
Molecular Weight719.88 g/mol
Exact Mass719.23
IUPAC Name5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc(O)c1O
InChIInChI=1S/C37H41N3O8S2/c41-34-24-30(49(45,46)39-17-13-28(14-18-39)21-26-7-3-1-4-8-26)11-12-33(34)38-37(44)32-23-31(25-35(42)36(32)43)50(47,48)40-19-15-29(16-20-40)22-27-9-5-2-6-10-27/h1-12,23-25,28-29,41-43H,13-22H2,(H,38,44)
InChIKeyBJVMADNCTMJOBD-UHFFFAOYSA-N
XLogP5.34
TPSA164.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide (CID 58626273) is 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide is O=C(Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc(O)c1O.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide?
The InChIKey is BJVMADNCTMJOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O8S2/c41-34-24-30(49(45,46)39-17-13-28(14-18-39)21-26-7-3-1-4-8-26)11-12-33(34)38-37(44)32-23-31(25-35(42)36(32)43)50(47,48)40-19-15-29(16-20-40)22-27-9-5-2-6-10-27/h1-12,23-25,28-29,41-43H,13-22H2,(H,38,44).
What are the key properties of 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide?
5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide has a molecular weight of 719.88 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 58626273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).