N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide

C28H31NO2S — CID 100761272

IUPACN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
SMILESCCC1(CC)C[C@@H](NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c2ccccc2O1
InChIInChI=1S/C28H31NO2S/c1-4-28(5-2)18-25(24-8-6-7-9-26(24)31-28)29-27(30)22-14-12-21(13-15-22)19-32-23-16-10-20(3)11-17-23/h6-17,25H,4-5,18-19H2,1-3H3,(H,29,30)/t25-/m1/s1
InChIKeyRFBQDQAOMPTOJF-RUZDIDTESA-N
MW445.63 g/mol
LogP7.10
Rot. Bonds7

About N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide (PubChem CID 100761272) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
PubChem CID100761272
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
SMILESCCC1(CC)C[C@@H](NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c2ccccc2O1
InChIInChI=1S/C28H31NO2S/c1-4-28(5-2)18-25(24-8-6-7-9-26(24)31-28)29-27(30)22-14-12-21(13-15-22)19-32-23-16-10-20(3)11-17-23/h6-17,25H,4-5,18-19H2,1-3H3,(H,29,30)/t25-/m1/s1
InChIKeyRFBQDQAOMPTOJF-RUZDIDTESA-N
XLogP7.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(phenylsulfanylmethyl)benzamide
CID 100732298
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-phenylsulfanylethoxy)benzamide
CID 100622134
4-(azepan-1-ylmethyl)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133161396
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 133251758
4-[(4-methylphenyl)sulfanylmethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 94012649
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133235478
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 133219484
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 100712005
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 100665145
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133209996

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide (CID 100761272) is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide is CCC1(CC)C[C@@H](NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c2ccccc2O1.
What is the InChIKey of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The InChIKey is RFBQDQAOMPTOJF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31NO2S/c1-4-28(5-2)18-25(24-8-6-7-9-26(24)31-28)29-27(30)22-14-12-21(13-15-22)19-32-23-16-10-20(3)11-17-23/h6-17,25H,4-5,18-19H2,1-3H3,(H,29,30)/t25-/m1/s1.
What are the key properties of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide has a molecular weight of 445.63 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 100761272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).