N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide

C30H29FN2O4S — CID 43888664

IUPACN,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H29FN2O4S/c1-38(35,36)33(22-26-14-8-9-15-29(26)31)27-16-18-28(19-17-27)37-23-30(34)32(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-19H,20-23H2,1H3
InChIKeyKJGJZIUTUIZCRB-UHFFFAOYSA-N
MW532.64 g/mol
LogP5.40
Rot. Bonds11

About N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide

N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide (PubChem CID 43888664) has the molecular formula C30H29FN2O4S and a molecular weight of 532.64 g/mol. Its IUPAC name is N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
PubChem CID43888664
Molecular FormulaC30H29FN2O4S
Molecular Weight532.64 g/mol
Exact Mass532.18
IUPAC NameN,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C30H29FN2O4S/c1-38(35,36)33(22-26-14-8-9-15-29(26)31)27-16-18-28(19-17-27)37-23-30(34)32(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-19H,20-23H2,1H3
InChIKeyKJGJZIUTUIZCRB-UHFFFAOYSA-N
XLogP5.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
N-benzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131110
N-ethyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131058
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30131376
N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131464
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(1-phenylethyl)acetamide
CID 43888656
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30131113
N-butyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131067
N-(3,4-difluorophenyl)-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131515
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide
CID 30131416
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30131468
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30131498

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
The IUPAC name of N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide (CID 43888664) is N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide.
What is the SMILES notation for N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
The canonical SMILES for N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide is CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
The InChIKey is KJGJZIUTUIZCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4S/c1-38(35,36)33(22-26-14-8-9-15-29(26)31)27-16-18-28(19-17-27)37-23-30(34)32(20-24-10-4-2-5-11-24)21-25-12-6-3-7-13-25/h2-19H,20-23H2,1H3.
What are the key properties of N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide has a molecular weight of 532.64 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide is sourced from PubChem (CID 43888664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).