N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide

C34H38N2O3S — CID 10460328

IUPACN-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccc(O)cc1)c1ccc(CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C34H38N2O3S/c37-33-19-15-31(16-20-33)27-36(40(38,39)34-11-5-2-6-12-34)32-17-13-28(14-18-32)10-7-23-35-24-21-30(22-25-35)26-29-8-3-1-4-9-29/h1-6,8-9,11-20,30,37H,7,10,21-27H2
InChIKeyZUPFPKAXBHPXQD-UHFFFAOYSA-N
MW554.76 g/mol
LogP6.68
Rot. Bonds11

About N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide

N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide (PubChem CID 10460328) has the molecular formula C34H38N2O3S and a molecular weight of 554.76 g/mol. Its IUPAC name is N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
PubChem CID10460328
Molecular FormulaC34H38N2O3S
Molecular Weight554.76 g/mol
Exact Mass554.26
IUPAC NameN-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(Cc1ccc(O)cc1)c1ccc(CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C34H38N2O3S/c37-33-19-15-31(16-20-33)27-36(40(38,39)34-11-5-2-6-12-34)32-17-13-28(14-18-32)10-7-23-35-24-21-30(22-25-35)26-29-8-3-1-4-9-29/h1-6,8-9,11-20,30,37H,7,10,21-27H2
InChIKeyZUPFPKAXBHPXQD-UHFFFAOYSA-N
XLogP6.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide (CID 10460328) is N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(Cc1ccc(O)cc1)c1ccc(CCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide?
The InChIKey is ZUPFPKAXBHPXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3S/c37-33-19-15-31(16-20-33)27-36(40(38,39)34-11-5-2-6-12-34)32-17-13-28(14-18-32)10-7-23-35-24-21-30(22-25-35)26-29-8-3-1-4-9-29/h1-6,8-9,11-20,30,37H,7,10,21-27H2.
What are the key properties of N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide?
N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide has a molecular weight of 554.76 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-benzylpiperidin-1-yl)propyl]phenyl]-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 10460328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).