N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide

C20H22ClNO3S2 — CID 24511951

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide
SMILESCOc1cc(C2SCCS2)ccc1OC(C)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3S2/c1-13(19(23)22-12-14-3-6-16(21)7-4-14)25-17-8-5-15(11-18(17)24-2)20-26-9-10-27-20/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyCMRYSLLKUSDYLR-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.91
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide

N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide (PubChem CID 24511951) has the molecular formula C20H22ClNO3S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide
PubChem CID24511951
Molecular FormulaC20H22ClNO3S2
Molecular Weight423.99 g/mol
Exact Mass423.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide
SMILESCOc1cc(C2SCCS2)ccc1OC(C)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3S2/c1-13(19(23)22-12-14-3-6-16(21)7-4-14)25-17-8-5-15(11-18(17)24-2)20-26-9-10-27-20/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyCMRYSLLKUSDYLR-UHFFFAOYSA-N
XLogP4.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(4-chlorophenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680001
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 7706642
2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833
(2S)-N-[(4-chlorophenyl)methyl]-2-(2,3-dimethylphenoxy)propanamide
CID 26546234
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
(2R)-2-(3-chlorophenoxy)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 93487462
2-(2,4-dichlorophenoxy)-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521599
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92685312
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
N-[(4-chlorophenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133235431

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide (CID 24511951) is N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide is COc1cc(C2SCCS2)ccc1OC(C)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide?
The InChIKey is CMRYSLLKUSDYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S2/c1-13(19(23)22-12-14-3-6-16(21)7-4-14)25-17-8-5-15(11-18(17)24-2)20-26-9-10-27-20/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide?
N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide has a molecular weight of 423.99 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]propanamide is sourced from PubChem (CID 24511951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).