N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide

C22H20ClNO3S — CID 86956484

IUPACN-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(CS(=O)c2ccccc2)c1
InChIInChI=1S/C22H20ClNO3S/c1-16(27-20-12-10-18(23)11-13-20)22(25)24-19-7-5-6-17(14-19)15-28(26)21-8-3-2-4-9-21/h2-14,16H,15H2,1H3,(H,24,25)
InChIKeySEMJQRXKKATYJE-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.05
Rot. Bonds7

About N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide

N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide (PubChem CID 86956484) has the molecular formula C22H20ClNO3S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide
PubChem CID86956484
Molecular FormulaC22H20ClNO3S
Molecular Weight413.93 g/mol
Exact Mass413.09
IUPAC NameN-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(CS(=O)c2ccccc2)c1
InChIInChI=1S/C22H20ClNO3S/c1-16(27-20-12-10-18(23)11-13-20)22(25)24-19-7-5-6-17(14-19)15-28(26)21-8-3-2-4-9-21/h2-14,16H,15H2,1H3,(H,24,25)
InChIKeySEMJQRXKKATYJE-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-phenylpropanamide
CID 4943865
N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
(2S)-N-(3-chlorophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7916093
2-(4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 21173814
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
2-(4-chlorophenoxy)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]propanamide
CID 108923964
methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
CID 2676529
(2R)-2-(4-chlorophenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 2665735
N-[3-[(2-phenylacetyl)amino]phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 17235622
2-(4-chlorophenoxy)-N-pyridin-4-ylpropanamide
CID 51193889

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide?
The IUPAC name of N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide (CID 86956484) is N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide.
What is the SMILES notation for N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide?
The canonical SMILES for N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(CS(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide?
The InChIKey is SEMJQRXKKATYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3S/c1-16(27-20-12-10-18(23)11-13-20)22(25)24-19-7-5-6-17(14-19)15-28(26)21-8-3-2-4-9-21/h2-14,16H,15H2,1H3,(H,24,25).
What are the key properties of N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide?
N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide has a molecular weight of 413.93 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide is sourced from PubChem (CID 86956484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).