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

C28H33FN2O4S — CID 19776786

IUPACN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1OCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33FN2O4S/c1-36(32,33)30-26-14-13-24(29)21-27(26)34-20-8-17-31-18-15-25(16-19-31)35-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-14,21,25,28,30H,8,15-20H2,1H3
InChIKeyBELBKOZFHSKTAZ-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.24
Rot. Bonds11

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

N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide (PubChem CID 19776786) has the molecular formula C28H33FN2O4S and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide
PubChem CID19776786
Molecular FormulaC28H33FN2O4S
Molecular Weight512.65 g/mol
Exact Mass512.21
IUPAC NameN-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1OCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33FN2O4S/c1-36(32,33)30-26-14-13-24(29)21-27(26)34-20-8-17-31-18-15-25(16-19-31)35-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-14,21,25,28,30H,8,15-20H2,1H3
InChIKeyBELBKOZFHSKTAZ-UHFFFAOYSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.24
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-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide (CID 19776786) is N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(F)cc1OCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide?
The InChIKey is BELBKOZFHSKTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4S/c1-36(32,33)30-26-14-13-24(29)21-27(26)34-20-8-17-31-18-15-25(16-19-31)35-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-14,21,25,28,30H,8,15-20H2,1H3.
What are the key properties of N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide?
N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-4-fluorophenyl]methanesulfonamide has a molecular weight of 512.65 g/mol, XLogP of 5.24, 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-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 19776786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).