N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide

C29H36N2O4S — CID 19776707

IUPACN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H36N2O4S/c1-23-14-15-27(30-36(2,32)33)28(22-23)34-21-9-18-31-19-16-26(17-20-31)35-29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,26,29-30H,9,16-21H2,1-2H3
InChIKeySFTOBFJHIFNNEF-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.41
Rot. Bonds11

About N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide

N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide (PubChem CID 19776707) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide
PubChem CID19776707
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC NameN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H36N2O4S/c1-23-14-15-27(30-36(2,32)33)28(22-23)34-21-9-18-31-19-16-26(17-20-31)35-29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,26,29-30H,9,16-21H2,1-2H3
InChIKeySFTOBFJHIFNNEF-UHFFFAOYSA-N
XLogP5.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide (CID 19776707) is N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(OCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide?
The InChIKey is SFTOBFJHIFNNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-23-14-15-27(30-36(2,32)33)28(22-23)34-21-9-18-31-19-16-26(17-20-31)35-29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-15,22,26,29-30H,9,16-21H2,1-2H3.
What are the key properties of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide?
N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-methylphenyl]methanesulfonamide has a molecular weight of 508.68 g/mol, XLogP of 5.41, 11 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]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 19776707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).