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

C29H27FN2O4S — CID 30131464

IUPACN-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27FN2O4S/c1-37(34,35)32(20-24-14-8-9-15-27(24)30)25-16-18-26(19-17-25)36-21-28(33)31-29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,29H,20-21H2,1H3,(H,31,33)
InChIKeyDFOSDPYGIMBZFD-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.08
Rot. Bonds10

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

N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide (PubChem CID 30131464) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
PubChem CID30131464
Molecular FormulaC29H27FN2O4S
Molecular Weight518.61 g/mol
Exact Mass518.17
IUPAC NameN-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27FN2O4S/c1-37(34,35)32(20-24-14-8-9-15-27(24)30)25-16-18-26(19-17-25)36-21-28(33)31-29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,29H,20-21H2,1H3,(H,31,33)
InChIKeyDFOSDPYGIMBZFD-UHFFFAOYSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(1-phenylethyl)acetamide
CID 43888656
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
N-ethyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131058
N-benzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131110
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30463949
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-[(4-methylphenyl)methyl]acetamide
CID 30131113
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130619
N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888664
N-benzhydryl-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30276609

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
The IUPAC name of N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide (CID 30131464) is N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide.
What is the SMILES notation for N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
The canonical SMILES for N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide is CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
The InChIKey is DFOSDPYGIMBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-37(34,35)32(20-24-14-8-9-15-27(24)30)25-16-18-26(19-17-25)36-21-28(33)31-29(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,29H,20-21H2,1H3,(H,31,33).
What are the key properties of N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide?
N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide has a molecular weight of 518.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide is sourced from PubChem (CID 30131464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).