N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide

C19H21Cl2NO2S — CID 9180021

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2NO2S/c1-13(2)24-17-7-4-14(5-8-17)19(23)22-9-10-25-12-15-3-6-16(20)11-18(15)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyAZGBANDAYUFAJR-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.44
Rot. Bonds8

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide (PubChem CID 9180021) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
PubChem CID9180021
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2NO2S/c1-13(2)24-17-7-4-14(5-8-17)19(23)22-9-10-25-12-15-3-6-16(20)11-18(15)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)
InChIKeyAZGBANDAYUFAJR-UHFFFAOYSA-N
XLogP5.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 92541687
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100598612
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 18891232
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-ethoxy-3-methylbenzamide
CID 100768676
(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 99957408
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2,4-dimethylbenzamide
CID 100601656
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
3-[(2-chlorophenyl)methoxy]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 100749292

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide (CID 9180021) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide?
The InChIKey is AZGBANDAYUFAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S/c1-13(2)24-17-7-4-14(5-8-17)19(23)22-9-10-25-12-15-3-6-16(20)11-18(15)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide has a molecular weight of 398.36 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 9180021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).