N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide

C23H21Cl2NO2S — CID 133179087

IUPACN-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2ccc(Cl)cc2)cc1CSc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2NO2S/c1-15(16-3-6-19(24)7-4-16)26-23(27)17-5-12-22(28-2)18(13-17)14-29-21-10-8-20(25)9-11-21/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyWTMWAVMUHDYNKW-UHFFFAOYSA-N
MW446.40 g/mol
LogP6.79
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide

N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide (PubChem CID 133179087) has the molecular formula C23H21Cl2NO2S and a molecular weight of 446.40 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide
PubChem CID133179087
Molecular FormulaC23H21Cl2NO2S
Molecular Weight446.40 g/mol
Exact Mass445.07
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2ccc(Cl)cc2)cc1CSc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2NO2S/c1-15(16-3-6-19(24)7-4-16)26-23(27)17-5-12-22(28-2)18(13-17)14-29-21-10-8-20(25)9-11-21/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyWTMWAVMUHDYNKW-UHFFFAOYSA-N
XLogP6.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(methoxymethyl)benzamide
CID 133179095
N-[1-(4-chlorophenyl)ethyl]-3-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-4-methoxybenzamide
CID 133230936
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(naphthalen-2-yloxymethyl)benzamide
CID 133178380
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
N-[1-(4-chlorophenyl)ethyl]-3-methoxy-4-methylbenzamide
CID 134013068
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
N-[(1S)-1-(4-chlorophenyl)ethyl]-3,4-diethoxybenzamide
CID 8751607
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
3-chloro-N-[1-(4-ethylphenyl)ethyl]-4-methoxybenzamide
CID 133210299
N-[1-(4-chlorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 43874167
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
CID 28580089

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide (CID 133179087) is N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2ccc(Cl)cc2)cc1CSc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide?
The InChIKey is WTMWAVMUHDYNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO2S/c1-15(16-3-6-19(24)7-4-16)26-23(27)17-5-12-22(28-2)18(13-17)14-29-21-10-8-20(25)9-11-21/h3-13,15H,14H2,1-2H3,(H,26,27).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide?
N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide has a molecular weight of 446.40 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-3-[(4-chlorophenyl)sulfanylmethyl]-4-methoxybenzamide is sourced from PubChem (CID 133179087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).