N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide

C33H36N2O4S — CID 19776812

IUPACN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C33H36N2O4S/c36-40(37,30-17-8-3-9-18-30)34-31-19-10-11-20-32(31)38-26-12-23-35-24-21-29(22-25-35)39-33(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-11,13-20,29,33-34H,12,21-26H2
InChIKeyTWKAGENIKFVUHT-UHFFFAOYSA-N
MW556.73 g/mol
LogP6.53
Rot. Bonds12

About N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide

N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide (PubChem CID 19776812) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide
PubChem CID19776812
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC NameN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C33H36N2O4S/c36-40(37,30-17-8-3-9-18-30)34-31-19-10-11-20-32(31)38-26-12-23-35-24-21-29(22-25-35)39-33(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-11,13-20,29,33-34H,12,21-26H2
InChIKeyTWKAGENIKFVUHT-UHFFFAOYSA-N
XLogP6.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
CID 19776705
N-[2-[3-[4-[furan-3-yl(phenyl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
CID 139624580
N-[2-[3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
CID 19776704
N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide
CID 19776786
2-[3-[4-[phenyl(pyridin-3-yl)methoxy]piperidin-1-yl]propoxy]aniline
CID 19776747
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
4-methyl-N-[2-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 169370607
N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride
CID 174454038
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
CID 10928587
5-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-1,2-dihydropyrazol-3-one
CID 139981398

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide (CID 19776812) is N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide?
The InChIKey is TWKAGENIKFVUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c36-40(37,30-17-8-3-9-18-30)34-31-19-10-11-20-32(31)38-26-12-23-35-24-21-29(22-25-35)39-33(27-13-4-1-5-14-27)28-15-6-2-7-16-28/h1-11,13-20,29,33-34H,12,21-26H2.
What are the key properties of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide?
N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide has a molecular weight of 556.73 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 19776812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).