4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide

C22H20ClNO2S — CID 3097680

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H20ClNO2S/c1-2-26-20-11-9-19(10-12-20)24-22(25)17-5-3-16(4-6-17)15-27-21-13-7-18(23)8-14-21/h3-14H,2,15H2,1H3,(H,24,25)
InChIKeyRPKWCTGCQVBKQX-UHFFFAOYSA-N
MW397.93 g/mol
LogP6.28
Rot. Bonds7

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide (PubChem CID 3097680) has the molecular formula C22H20ClNO2S and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
PubChem CID3097680
Molecular FormulaC22H20ClNO2S
Molecular Weight397.93 g/mol
Exact Mass397.09
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C22H20ClNO2S/c1-2-26-20-11-9-19(10-12-20)24-22(25)17-5-3-16(4-6-17)15-27-21-13-7-18(23)8-14-21/h3-14H,2,15H2,1H3,(H,24,25)
InChIKeyRPKWCTGCQVBKQX-UHFFFAOYSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
4-[[2-(4-chloroanilino)acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26417233
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
CID 30396105
4-chloro-N-[2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 34998826
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 28570140
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 28570144

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide (CID 3097680) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is RPKWCTGCQVBKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2S/c1-2-26-20-11-9-19(10-12-20)24-22(25)17-5-3-16(4-6-17)15-27-21-13-7-18(23)8-14-21/h3-14H,2,15H2,1H3,(H,24,25).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 397.93 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 3097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).