N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide

C23H22ClNO2S — CID 100699348

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide
SMILESC[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@](C)=O)c1ccccc1
InChIInChI=1S/C23H22ClNO2S/c1-17(18-12-14-20(24)15-13-18)25(21-9-4-3-5-10-21)23(26)16-19-8-6-7-11-22(19)28(2)27/h3-15,17H,16H2,1-2H3/t17-,28-/m0/s1
InChIKeyZCFIHLBNENIPHC-HPGBDJQBSA-N
MW411.95 g/mol
LogP5.41
Rot. Bonds6

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide (PubChem CID 100699348) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide
PubChem CID100699348
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide
SMILESC[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@](C)=O)c1ccccc1
InChIInChI=1S/C23H22ClNO2S/c1-17(18-12-14-20(24)15-13-18)25(21-9-4-3-5-10-21)23(26)16-19-8-6-7-11-22(19)28(2)27/h3-15,17H,16H2,1-2H3/t17-,28-/m0/s1
InChIKeyZCFIHLBNENIPHC-HPGBDJQBSA-N
XLogP5.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(S)-methylsulfinyl]phenyl]acetic acid
CID 97358995
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 95567536
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-phenylacetamide
CID 96527983
N-but-3-en-2-yl-4-chloro-N-phenylbenzamide
CID 175533632
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-N-phenyl-1,4-dioxane-2-carboxamide
CID 95972706
N-(4-chlorophenyl)-2-methyl-N-phenylpropanamide
CID 138899896
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 112815555
2-chloro-N-(4-chlorophenyl)-N-propan-2-ylacetamide;toluene
CID 175422167
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876
[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfinylbenzoate
CID 17467396
2-amino-4-chloro-N-phenyl-N-propan-2-ylbenzamide
CID 91395635
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide (CID 100699348) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide is C[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@](C)=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide?
The InChIKey is ZCFIHLBNENIPHC-HPGBDJQBSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c1-17(18-12-14-20(24)15-13-18)25(21-9-4-3-5-10-21)23(26)16-19-8-6-7-11-22(19)28(2)27/h3-15,17H,16H2,1-2H3/t17-,28-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide has a molecular weight of 411.95 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[2-[(S)-methylsulfinyl]phenyl]-N-phenylacetamide is sourced from PubChem (CID 100699348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).